3-oxo-N-[(1S,2R)-2-[(propan-2-yl)amino]cyclobutyl]-2-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaene-9-sulfonamide

• ChemBase编号: 563448
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: S(=O)(=O)(c1c2c3c([nH]c(=O)c3ccc2)cc1)N[C@@H]1[C@H](NC(C)C)CC1
• Canonical SMILES: CC(N[C@@H]1CC[C@@H]1NS(=O)(=O)c1ccc2c3c1cccc3c(=O)[nH]2)C
• InChI: InChI=1S/C18H21N3O3S/c1-10(2)19-13-6-7-14(13)21-25(23,24)16-9-8-15-17-11(16)4-3-5-12(17)18(22)20-15/h3-5,8-10,13-14,19,21H,6-7H2,1-2H3,(H,20,22)/t13-,14+/m1/s1
• InChIKey: VEPIIYPLVSRWPH-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 3-oxo-N-[(1S,2R)-2-[(propan-2-yl)amino]cyclobutyl]-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaene-9-sulfonamide
• IUPAC传统名: N-[(1S,2R)-2-(isopropylamino)cyclobutyl]-3-oxo-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaene-9-sulfonamide
• 别名: N-[(1S*,2R*)-2-(isopropylamino)cyclobutyl]-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.977348
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.2400863
• LogD (pH = 7.4): 0.14405437
• Log P: 1.5028573
• 摩尔折射率: 97.8115 cm^3
• 极化性: 39.086613 Å^3
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.94
• LOG S: -4.59
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 4