[(3R,4R)-1-(3,4-dimethoxybenzoyl)-4-{[ethyl(methyl)amino]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 502163
• 分子式: C18H28N2O4
• 平均质量: 336.42592
• 单一同位素质量: 336.20490739
• SMILES: N1(C(=O)c2cc(c(cc2)OC)OC)C[C@H]([C@H](C1)CO)CN(CC)C
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C18H28N2O4/c1-5-19(2)9-14-10-20(11-15(14)12-21)18(22)13-6-7-16(23-3)17(8-13)24-4/h6-8,14-15,21H,5,9-12H2,1-4H3/t14-,15-/m1/s1
• InChIKey: IBZJYSCGEPSALH-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(3,4-dimethoxybenzoyl)-4-{[ethyl(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(3,4-dimethoxybenzoyl)-4-{[ethyl(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-(3,4-dimethoxybenzoyl)-4-{[ethyl(methyl)amino]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0127847
• LogD (pH = 7.4): -1.7115722
• Log P: 0.36694953
• 摩尔折射率: 94.4756 cm^3
• 极化性: 36.19934 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.44
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 7