1-tert-butyl-N-[(3R,4S)-4-cyclopropyl-1-methanesulfonylpyrrolidin-3-yl]-1H-pyrrole-3-carboxamide

• ChemBase编号: 537192
• 分子式: C17H27N3O3S
• 平均质量: 353.47958
• 单一同位素质量: 353.17731274
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)NC(=O)c1cn(cc1)C(C)(C)C)C1CC1)C
• Canonical SMILES: O=C(c1ccn(c1)C(C)(C)C)N[C@H]1CN(C[C@@H]1C1CC1)S(=O)(=O)C
• InChI: InChI=1S/C17H27N3O3S/c1-17(2,3)19-8-7-13(9-19)16(21)18-15-11-20(24(4,22)23)10-14(15)12-5-6-12/h7-9,12,14-15H,5-6,10-11H2,1-4H3,(H,18,21)/t14-,15+/m1/s1
• InChIKey: WTVGSDAQZBXUBI-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-N-[(3R,4S)-4-cyclopropyl-1-methanesulfonylpyrrolidin-3-yl]-1H-pyrrole-3-carboxamide
• IUPAC传统名: 1-tert-butyl-N-[(3R,4S)-4-cyclopropyl-1-methanesulfonylpyrrolidin-3-yl]pyrrole-3-carboxamide
• 别名: 1-tert-butyl-N-[(3R*,4S*)-4-cyclopropyl-1-(methylsulfonyl)-3-pyrrolidinyl]-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.950663
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8410468
• LogD (pH = 7.4): 0.8410469
• Log P: 0.8410469
• 摩尔折射率: 93.7159 cm^3
• 极化性: 36.780033 Å^3
• 极化表面积: 71.41 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: 3
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.19
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 4