(2S,4S)-N-cyclopropyl-1-[(2,3-dimethoxyphenyl)methyl]-4-[(4-fluorophenyl)sulfanyl]pyrrolidine-2-carboxamide

• ChemBase编号: 440260
• 分子式: C23H27FN2O3S
• 平均质量: 430.5354832
• 单一同位素质量: 430.17264195
• SMILES: N1([C@H](C(=O)NC2CC2)C[C@@H](C1)Sc1ccc(F)cc1)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1cccc(c1OC)CN1C[C@H](C[C@H]1C(=O)NC1CC1)Sc1ccc(cc1)F
• InChI: InChI=1S/C23H27FN2O3S/c1-28-21-5-3-4-15(22(21)29-2)13-26-14-19(30-18-10-6-16(24)7-11-18)12-20(26)23(27)25-17-8-9-17/h3-7,10-11,17,19-20H,8-9,12-14H2,1-2H3,(H,25,27)/t19-,20-/m0/s1
• InChIKey: VOYOBFISUFNJSP-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-cyclopropyl-1-[(2,3-dimethoxyphenyl)methyl]-4-[(4-fluorophenyl)sulfanyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-cyclopropyl-1-[(2,3-dimethoxyphenyl)methyl]-4-[(4-fluorophenyl)sulfanyl]pyrrolidine-2-carboxamide
• 别名: (4S)-N-cyclopropyl-1-(2,3-dimethoxybenzyl)-4-[(4-fluorophenyl)thio]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.477362
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9101964
• LogD (pH = 7.4): 3.2650642
• Log P: 3.40687
• 摩尔折射率: 117.0934 cm^3
• 极化性: 45.514072 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.69
• LOG S: -4.38
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6