(2S,4R)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 407672
• 分子式: C23H30N2O4S
• 平均质量: 430.5603
• 单一同位素质量: 430.19262845
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)Sc1ccc(cc1)OC)Cc1cc(c(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1)S[C@H]1CN([C@@H](C1)C(=O)NC(C)C)Cc1ccc(c(c1)O)OC
• InChI: InChI=1S/C23H30N2O4S/c1-15(2)24-23(27)20-12-19(30-18-8-6-17(28-3)7-9-18)14-25(20)13-16-5-10-22(29-4)21(26)11-16/h5-11,15,19-20,26H,12-14H2,1-4H3,(H,24,27)/t19-,20+/m1/s1
• InChIKey: WXHDDCWZKOIIKH-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-N-isopropyl-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carboxamide
• 别名: (4R)-1-(3-hydroxy-4-methoxybenzyl)-N-isopropyl-4-[(4-methoxyphenyl)thio]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 9.852477
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8078405
• LogD (pH = 7.4): 3.135111
• Log P: 3.268421
• 摩尔折射率: 120.8141 cm^3
• 极化性: 47.182995 Å^3
• 极化表面积: 71.03 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: 5
• 质子供体: 2
• Log P: 3.47
• LOG S: -3.57
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 5