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

• ChemBase编号: 668975
• 分子式: C16H24FN3O3S
• 平均质量: 357.4434632
• 单一同位素质量: 357.15224086
• SMILES: N1(C[C@@H]([C@H](C1)NC(=O)CCS(=O)(=O)C)C(C)C)c1c(F)cncc1
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C(C)C)c1ccncc1F)CCS(=O)(=O)C
• InChI: InChI=1S/C16H24FN3O3S/c1-11(2)12-9-20(15-4-6-18-8-13(15)17)10-14(12)19-16(21)5-7-24(3,22)23/h4,6,8,11-12,14H,5,7,9-10H2,1-3H3,(H,19,21)/t12-,14+/m1/s1
• InChIKey: QUKCNEPVBCGCMY-OCCSQVGLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.471979
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.69555527
• LogD (pH = 7.4): -0.056830145
• Log P: -0.023145601
• 摩尔折射率: 90.6626 cm^3
• 极化性: 35.23425 Å^3
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.91
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 6