(2S,4R)-N-cyclopropyl-1-(1-ethylpiperidin-4-yl)-4-[(4-fluorophenyl)sulfanyl]pyrrolidine-2-carboxamide

• ChemBase编号: 552544
• 分子式: C21H30FN3OS
• 平均质量: 391.5458032
• 单一同位素质量: 391.20936182
• SMILES: N1([C@H](C(=O)NC2CC2)C[C@H](C1)Sc1ccc(F)cc1)C1CCN(CC1)CC
• Canonical SMILES: CCN1CCC(CC1)N1C[C@@H](C[C@H]1C(=O)NC1CC1)Sc1ccc(cc1)F
• InChI: InChI=1S/C21H30FN3OS/c1-2-24-11-9-17(10-12-24)25-14-19(27-18-7-3-15(22)4-8-18)13-20(25)21(26)23-16-5-6-16/h3-4,7-8,16-17,19-20H,2,5-6,9-14H2,1H3,(H,23,26)/t19-,20+/m1/s1
• InChIKey: DGAYHSXASARMHX-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-cyclopropyl-1-(1-ethylpiperidin-4-yl)-4-[(4-fluorophenyl)sulfanyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-cyclopropyl-1-(1-ethylpiperidin-4-yl)-4-[(4-fluorophenyl)sulfanyl]pyrrolidine-2-carboxamide
• 别名: (4R)-N-cyclopropyl-1-(1-ethyl-4-piperidinyl)-4-[(4-fluorophenyl)thio]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.840695
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9563055
• LogD (pH = 7.4): 0.4179147
• Log P: 2.3813534
• 摩尔折射率: 109.7541 cm^3
• 极化性: 42.722378 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 2.89
• LOG S: -3.27
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5