(2S,4R)-1-[(2,5-dimethoxyphenyl)methyl]-4-[(4-fluorophenyl)sulfanyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 830593
• 分子式: C23H29FN2O3S
• 平均质量: 432.5513632
• 单一同位素质量: 432.18829202
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)Sc1ccc(F)cc1)Cc1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1CN1C[C@@H](C[C@H]1C(=O)NC(C)C)Sc1ccc(cc1)F)OC
• InChI: InChI=1S/C23H29FN2O3S/c1-15(2)25-23(27)21-12-20(30-19-8-5-17(24)6-9-19)14-26(21)13-16-11-18(28-3)7-10-22(16)29-4/h5-11,15,20-21H,12-14H2,1-4H3,(H,25,27)/t20-,21+/m1/s1
• InChIKey: BWSGISVSQMZDOQ-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(2,5-dimethoxyphenyl)methyl]-4-[(4-fluorophenyl)sulfanyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-[(2,5-dimethoxyphenyl)methyl]-4-[(4-fluorophenyl)sulfanyl]-N-isopropylpyrrolidine-2-carboxamide
• 别名: (4R)-1-(2,5-dimethoxybenzyl)-4-[(4-fluorophenyl)thio]-N-isopropyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.558081
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2156563
• LogD (pH = 7.4): 3.5721967
• Log P: 3.7146883
• 摩尔折射率: 119.0496 cm^3
• 极化性: 46.235313 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: 4.52
• LOG S: -4.46
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5