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

• ChemBase编号: 363626
• 分子式: C23H30N2O3S
• 平均质量: 414.5609
• 单一同位素质量: 414.19771383
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)Sc1ccc(cc1)OC)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccc(cc1)S[C@H]1CN([C@@H](C1)C(=O)NC(C)C)Cc1ccccc1OC
• InChI: InChI=1S/C23H30N2O3S/c1-16(2)24-23(26)21-13-20(29-19-11-9-18(27-3)10-12-19)15-25(21)14-17-7-5-6-8-22(17)28-4/h5-12,16,20-21H,13-15H2,1-4H3,(H,24,26)/t20-,21+/m1/s1
• InChIKey: DEOCAPJBMZJODN-RTWAWAEBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.12182
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7307932
• LogD (pH = 7.4): 3.2979455
• Log P: 3.5719862
• 摩尔折射率: 118.8332 cm^3
• 极化性: 46.579765 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: 4.21
• LOG S: -4.09
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5