(3S,4S)-3-hydroxy-4-(propan-2-yloxy)-N-(3,4,5-trimethoxyphenyl)pyrrolidine-1-carboxamide

• ChemBase编号: 415558
• 分子式: C17H26N2O6
• 平均质量: 354.39814
• 单一同位素质量: 354.17908656
• SMILES: N1(C(=O)Nc2cc(c(c(c2)OC)OC)OC)C[C@@H]([C@H](C1)O)OC(C)C
• Canonical SMILES: COc1c(OC)cc(cc1OC)NC(=O)N1C[C@@H]([C@H](C1)O)OC(C)C
• InChI: InChI=1S/C17H26N2O6/c1-10(2)25-15-9-19(8-12(15)20)17(21)18-11-6-13(22-3)16(24-5)14(7-11)23-4/h6-7,10,12,15,20H,8-9H2,1-5H3,(H,18,21)/t12-,15-/m0/s1
• InChIKey: UUCYZWBBQUDEBQ-WFASDCNBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-3-hydroxy-4-(propan-2-yloxy)-N-(3,4,5-trimethoxyphenyl)pyrrolidine-1-carboxamide
• IUPAC传统名: (3S,4S)-3-hydroxy-4-isopropoxy-N-(3,4,5-trimethoxyphenyl)pyrrolidine-1-carboxamide
• 别名: (3S*,4S*)-3-hydroxy-4-isopropoxy-N-(3,4,5-trimethoxyphenyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.043388
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.8360636
• LogD (pH = 7.4): 0.83606267
• Log P: 0.8360636
• 摩尔折射率: 92.6553 cm^3
• 极化性: 35.61845 Å^3
• 极化表面积: 89.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.68
• LOG S: -2.37
• 极化表面积: 89.49 Å^2
• 可自由旋转的化学键: 6