(2S,4R)-1-(cyclohexylmethyl)-4-[(4-fluorophenyl)sulfanyl]-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 541009
• 分子式: C26H33FN2O2S
• 平均质量: 456.6158232
• 单一同位素质量: 456.22467753
• SMILES: N1([C@H](C(=O)NCc2c(OC)cccc2)C[C@H](C1)Sc1ccc(F)cc1)CC1CCCCC1
• Canonical SMILES: COc1ccccc1CNC(=O)[C@@H]1C[C@H](CN1CC1CCCCC1)Sc1ccc(cc1)F
• InChI: InChI=1S/C26H33FN2O2S/c1-31-25-10-6-5-9-20(25)16-28-26(30)24-15-23(32-22-13-11-21(27)12-14-22)18-29(24)17-19-7-3-2-4-8-19/h5-6,9-14,19,23-24H,2-4,7-8,15-18H2,1H3,(H,28,30)/t23-,24+/m1/s1
• InChIKey: BQUKDBIOHCAWKM-RPWUZVMVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.711848
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3498244
• LogD (pH = 7.4): 4.103469
• Log P: 5.2132597
• 摩尔折射率: 129.164 cm^3
• 极化性: 50.347824 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 6.38
• LOG S: -5.95
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7