(2S)-2-(methylamino)-1-{8-[(4-methylpiperazin-1-yl)sulfonyl]-1,2,3,4-tetrahydroisoquinolin-2-yl}propan-1-one

• ChemBase编号: 619145
• 分子式: C18H28N4O3S
• 平均质量: 380.50492
• 单一同位素质量: 380.18821178
• SMILES: S(=O)(=O)(c1c2CN(C(=O)[C@@H](NC)C)CCc2ccc1)N1CCN(CC1)C
• Canonical SMILES: CN[C@H](C(=O)N1CCc2c(C1)c(ccc2)S(=O)(=O)N1CCN(CC1)C)C
• InChI: InChI=1S/C18H28N4O3S/c1-14(19-2)18(23)21-8-7-15-5-4-6-17(16(15)13-21)26(24,25)22-11-9-20(3)10-12-22/h4-6,14,19H,7-13H2,1-3H3/t14-/m0/s1
• InChIKey: XMHGSKLNFDGMJB-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-(methylamino)-1-{8-[(4-methylpiperazin-1-yl)sulfonyl]-1,2,3,4-tetrahydroisoquinolin-2-yl}propan-1-one
• IUPAC传统名: (2S)-2-(methylamino)-1-[8-(4-methylpiperazin-1-ylsulfonyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
• 别名: (2S)-N-methyl-1-[8-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydroisoquinolin-2(1H)-yl]-1-oxopropan-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4779325
• LogD (pH = 7.4): -1.3757954
• Log P: 0.1591427
• 摩尔折射率: 102.8111 cm^3
• 极化性: 40.510204 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.65
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 3