2-[(2S)-2-(methylamino)propanoyl]-N-[(5-methylfuran-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase编号: 787970
• 分子式: C19H25N3O4S
• 平均质量: 391.4845
• 单一同位素质量: 391.1565773
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)[C@@H](NC)C)CCc2cc1)NCc1oc(cc1)C
• Canonical SMILES: CN[C@H](C(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)NCc1ccc(o1)C)C
• InChI: InChI=1S/C19H25N3O4S/c1-13-4-6-17(26-13)11-21-27(24,25)18-7-5-15-8-9-22(12-16(15)10-18)19(23)14(2)20-3/h4-7,10,14,20-21H,8-9,11-12H2,1-3H3/t14-/m0/s1
• InChIKey: PQJRUZKYLCXDPS-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2S)-2-(methylamino)propanoyl]-N-[(5-methylfuran-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC传统名: 2-[(2S)-2-(methylamino)propanoyl]-N-[(5-methylfuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• 别名: 2-(N-methyl-L-alanyl)-N-[(5-methyl-2-furyl)methyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.122073
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.94468
• LogD (pH = 7.4): -0.44384164
• Log P: 0.8223678
• 摩尔折射率: 104.0175 cm^3
• 极化性: 40.58454 Å^3
• 极化表面积: 91.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.66
• LOG S: -3.47
• 极化表面积: 91.65 Å^2
• 可自由旋转的化学键: 5