N-[(3R,4S)-4-cyclopropyl-1-(5-fluoropyridin-2-yl)pyrrolidin-3-yl]-3-methanesulfonylpropanamide

• ChemBase编号: 451457
• 分子式: C16H22FN3O3S
• 平均质量: 355.4275832
• 单一同位素质量: 355.1365908
• SMILES: N1(C[C@@H]([C@H](C1)NC(=O)CCS(=O)(=O)C)C1CC1)c1ncc(cc1)F
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C1CC1)c1ccc(cn1)F)CCS(=O)(=O)C
• InChI: InChI=1S/C16H22FN3O3S/c1-24(22,23)7-6-16(21)19-14-10-20(9-13(14)11-2-3-11)15-5-4-12(17)8-18-15/h4-5,8,11,13-14H,2-3,6-7,9-10H2,1H3,(H,19,21)/t13-,14+/m1/s1
• InChIKey: RINWNMDQUZJCKX-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(5-fluoropyridin-2-yl)pyrrolidin-3-yl]-3-methanesulfonylpropanamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(5-fluoropyridin-2-yl)pyrrolidin-3-yl]-3-methanesulfonylpropanamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(5-fluoro-2-pyridinyl)-3-pyrrolidinyl]-3-(methylsulfonyl)propanamide

理论计算性质

Provided by Chembridge

• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 0.57
• LOG S: -2.28

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.402317
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.10220421
• LogD (pH = 7.4): 0.10751779
• Log P: 0.107586026
• 摩尔折射率: 89.1739 cm^3
• 极化性: 34.527695 Å^3
• 极化表面积: 79.37 Å^2