(3S,4S)-3-hydroxy-N-[4-(2-methoxyphenyl)phenyl]-4-(propan-2-yloxy)pyrrolidine-1-carboxamide

• ChemBase编号: 566149
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: N1(C(=O)Nc2ccc(c3c(OC)cccc3)cc2)C[C@@H]([C@H](C1)O)OC(C)C
• Canonical SMILES: COc1ccccc1c1ccc(cc1)NC(=O)N1C[C@@H]([C@H](C1)O)OC(C)C
• InChI: InChI=1S/C21H26N2O4/c1-14(2)27-20-13-23(12-18(20)24)21(25)22-16-10-8-15(9-11-16)17-6-4-5-7-19(17)26-3/h4-11,14,18,20,24H,12-13H2,1-3H3,(H,22,25)/t18-,20-/m0/s1
• InChIKey: LRFQZPOZYGLVBX-ICSRJNTNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-3-hydroxy-N-[4-(2-methoxyphenyl)phenyl]-4-(propan-2-yloxy)pyrrolidine-1-carboxamide
• IUPAC传统名: (3S,4S)-3-hydroxy-4-isopropoxy-N-[4-(2-methoxyphenyl)phenyl]pyrrolidine-1-carboxamide
• 别名: (3S*,4S*)-3-hydroxy-4-isopropoxy-N-(2'-methoxybiphenyl-4-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.130562
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7986314
• LogD (pH = 7.4): 2.7986307
• Log P: 2.7986314
• 摩尔折射率: 104.8651 cm^3
• 极化性: 41.43659 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.04
• LOG S: -3.64
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 5