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

• ChemBase编号: 466116
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: N1(C(=O)c2cc(OCC)ccc2)C[C@H]([C@H](C1)CO)CN(CC)C
• Canonical SMILES: CCOc1cccc(c1)C(=O)N1C[C@H]([C@H](C1)CO)CN(CC)C
• InChI: InChI=1S/C18H28N2O3/c1-4-19(3)10-15-11-20(12-16(15)13-21)18(22)14-7-6-8-17(9-14)23-5-2/h6-9,15-16,21H,4-5,10-13H2,1-3H3/t15-,16-/m1/s1
• InChIKey: PMNCOCCYYBTWGA-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4983053
• LogD (pH = 7.4): -1.197093
• Log P: 0.8814288
• 摩尔折射率: 92.761 cm^3
• 极化性: 35.509846 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.41
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7