[(3R,4R)-1-(4-chlorobenzoyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 690539
• 分子式: C17H25ClN2O3
• 平均质量: 340.845
• 单一同位素质量: 340.15537035
• SMILES: N1(C(=O)c2ccc(cc2)Cl)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C17H25ClN2O3/c1-19(7-8-23-2)9-14-10-20(11-15(14)12-21)17(22)13-3-5-16(18)6-4-13/h3-6,14-15,21H,7-12H2,1-2H3/t14-,15-/m1/s1
• InChIKey: UGQHXWJYTFOTRY-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(4-chlorobenzoyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(4-chlorobenzoyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-(4-chlorobenzoyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-3-pyrrolidinyl)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): -2.285673
• LogD (pH = 7.4): -0.66415
• Log P: 0.8825533
• 摩尔折射率: 92.6489 cm^3
• 极化性: 35.57809 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: -0.67
• LOG S: -2.42
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7