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

• ChemBase编号: 599164
• 分子式: C23H28N2O4S
• 平均质量: 428.54442
• 单一同位素质量: 428.17697839
• SMILES: N1([C@H](C(=O)NC2CC2)C[C@H](C1)Sc1ccc(cc1)OC)Cc1c(c(OC)ccc1)O
• Canonical SMILES: COc1ccc(cc1)S[C@H]1CN([C@@H](C1)C(=O)NC1CC1)Cc1cccc(c1O)OC
• InChI: InChI=1S/C23H28N2O4S/c1-28-17-8-10-18(11-9-17)30-19-12-20(23(27)24-16-6-7-16)25(14-19)13-15-4-3-5-21(29-2)22(15)26/h3-5,8-11,16,19-20,26H,6-7,12-14H2,1-2H3,(H,24,27)/t19-,20+/m1/s1
• InChIKey: WKSWZTJHTGESCF-UXHICEINSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.250593
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5226345
• LogD (pH = 7.4): 2.2694778
• Log P: 2.6899896
• 摩尔折射率: 118.8579 cm^3
• 极化性: 46.4563 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: 2.99
• LOG S: -3.58
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 6