2-amino-1-[(3S)-3-methyl-4-[(4-methylisoquinolin-5-yl)sulfonyl]-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 169821
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: c1ncc2c(c1C)c(ccc2)S(=O)(=O)N1CCCN(C[C@@H]1C)C(=O)CN
• Canonical SMILES: NCC(=O)N1CCCN([C@H](C1)C)S(=O)(=O)c1cccc2c1c(C)cnc2
• InChI: InChI=1S/C18H24N4O3S/c1-13-10-20-11-15-5-3-6-16(18(13)15)26(24,25)22-8-4-7-21(12-14(22)2)17(23)9-19/h3,5-6,10-11,14H,4,7-9,12,19H2,1-2H3/t14-/m0/s1
• InChIKey: CMKMGFAUKPAOMG-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-1-[(3S)-3-methyl-4-[(4-methylisoquinolin-5-yl)sulfonyl]-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 2-amino-1-[(3S)-3-methyl-4-(4-methylisoquinolin-5-ylsulfonyl)-1,4-diazepan-1-yl]ethanone
• 别名: 2-Amino-1-[(3S)-hexahydro-3-methyl-4-[(4-methyl-5-isoquinolinyl)sulfonyl]-1H-1,4-diazepin-1-yl]ethanone Hydrochloride; (2S)-4-(Aminoacetyl)hexahydro-2-methyl-1-[(4-methyl-5-isoquinolinyl)sulfonyl]-1H-1,4-diazepine Dihydrochloride; H-1152 Glycyl Dihydrochloride

登记号

• CAS号: 913844-45-8
• PubChem SID: 162263953
• PubChem CID: 11976582

理论计算性质

• 质子供体: 1
• LogD (pH = 5.5): -2.558819
• LogD (pH = 7.4): -0.8656636
• Log P: -0.061726727
• 摩尔折射率: 100.309 cm^3
• 极化性: 40.717632 Å^3
• 极化表面积: 96.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 5

分子性质

理化性质

• 溶解度: DMSO; Methanol; Water
• 外观: Pale-Yellow Solid
• 熔点: 190-192°C

安全信息

• 保存条件: Refrigerator
• 保存注意事项: Hygroscopic

详细说明

Toronto Research Chemicals - H011530

A glycyl analog of Rho-kinase (ROCK) inhibitor that inhibits ROCK with an improved selectitity; for treatment of hypertension and arteriosclerosis.

参考文献

• Tamura, M., et al.: Biochim. Biophys. Acta, 1754, 245 (2005)