N-[(3R,4S)-4-cyclopropyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-3-methanesulfonylpropanamide

• ChemBase编号: 624158
• 分子式: C17H25N3O3S
• 平均质量: 351.4637
• 单一同位素质量: 351.16166268
• SMILES: S(=O)(=O)(CCC(=O)N[C@@H]1[C@@H](C2CC2)CN(C1)Cc1ccncc1)C
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C1CC1)Cc1ccncc1)CCS(=O)(=O)C
• InChI: InChI=1S/C17H25N3O3S/c1-24(22,23)9-6-17(21)19-16-12-20(11-15(16)14-2-3-14)10-13-4-7-18-8-5-13/h4-5,7-8,14-16H,2-3,6,9-12H2,1H3,(H,19,21)/t15-,16+/m1/s1
• InChIKey: GLWNVWLUYKYMBC-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-3-methanesulfonylpropanamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-3-methanesulfonylpropanamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(4-pyridinylmethyl)-3-pyrrolidinyl]-3-(methylsulfonyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.100604
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2282403
• LogD (pH = 7.4): -0.91985285
• Log P: -0.79622054
• 摩尔折射率: 92.7581 cm^3
• 极化性: 36.996773 Å^3
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.86
• LOG S: -1.04
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 7