[(3R,4R)-1-(5-chloro-2-methoxybenzoyl)-4-{[ethyl(methyl)amino]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 665860
• 分子式: C17H25ClN2O3
• 平均质量: 340.845
• 单一同位素质量: 340.15537035
• SMILES: N1(C(=O)c2c(ccc(c2)Cl)OC)C[C@H]([C@H](C1)CO)CN(CC)C
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cc(Cl)ccc1OC)C
• InChI: InChI=1S/C17H25ClN2O3/c1-4-19(2)8-12-9-20(10-13(12)11-21)17(22)15-7-14(18)5-6-16(15)23-3/h5-7,12-13,21H,4,8-11H2,1-3H3/t12-,13-/m1/s1
• InChIKey: DHNPAOBKLPNHIA-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(5-chloro-2-methoxybenzoyl)-4-{[ethyl(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(5-chloro-2-methoxybenzoyl)-4-{[ethyl(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-(5-chloro-2-methoxybenzoyl)-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): -2.2510686
• LogD (pH = 7.4): -0.9498563
• Log P: 1.1286654
• 摩尔折射率: 92.8172 cm^3
• 极化性: 35.556526 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.62
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6