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

• ChemBase编号: 392131
• 分子式: C17H25ClN2O3
• 平均质量: 340.845
• 单一同位素质量: 340.15537035
• SMILES: N1(C(=O)c2c(Cl)cccc2)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccccc1Cl)C
• InChI: InChI=1S/C17H25ClN2O3/c1-19(7-8-23-2)9-13-10-20(11-14(13)12-21)17(22)15-5-3-4-6-16(15)18/h3-6,13-14,21H,7-12H2,1-2H3/t13-,14-/m1/s1
• InChIKey: FNXJWGHWVYVCKH-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(2-chlorobenzoyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(2-chlorobenzoyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-(2-chlorobenzoyl)-4-{[(2-methoxyethyl)(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): -2.285673
• LogD (pH = 7.4): -0.66415
• Log P: 0.8825533
• 摩尔折射率: 92.6489 cm^3
• 极化性: 35.591778 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: -0.32
• LOG S: -2.72
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7