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

• ChemBase编号: 653143
• 分子式: C28H29FN2OS
• 平均质量: 460.6060632
• 单一同位素质量: 460.19846278
• SMILES: N1([C@H](C(=O)NC2CC2)C[C@H](C1)Sc1ccc(F)cc1)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1CC(c1ccccc1)c1ccccc1)Sc1ccc(cc1)F)NC1CC1
• InChI: InChI=1S/C28H29FN2OS/c29-22-11-15-24(16-12-22)33-25-17-27(28(32)30-23-13-14-23)31(18-25)19-26(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-12,15-16,23,25-27H,13-14,17-19H2,(H,30,32)/t25-,27+/m1/s1
• InChIKey: PGBCAFCIVAYTMZ-VPUSJEBWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.864345
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.467961
• LogD (pH = 7.4): 4.166163
• Log P: 5.50965
• 摩尔折射率: 133.4886 cm^3
• 极化性: 51.83249 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 5.82
• LOG S: -6.72
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 8