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

• ChemBase编号: 855570
• 分子式: C18H27ClN2O4
• 平均质量: 370.87098
• 单一同位素质量: 370.16593503
• SMILES: N1(C(=O)c2c(ccc(c2)Cl)OC)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cc(Cl)ccc1OC)C
• InChI: InChI=1S/C18H27ClN2O4/c1-20(6-7-24-2)9-13-10-21(11-14(13)12-22)18(23)16-8-15(19)4-5-17(16)25-3/h4-5,8,13-14,22H,6-7,9-12H2,1-3H3/t13-,14-/m1/s1
• InChIKey: NPEMTRUJITUODN-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(5-chloro-2-methoxybenzoyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(5-chloro-2-methoxybenzoyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-(5-chloro-2-methoxybenzoyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl)methanol

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 1
• Log P: -0.27
• LOG S: -2.98
• 极化表面积: 62.24 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.417324
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.443344
• LogD (pH = 7.4): -0.8218213
• Log P: 0.724882
• 摩尔折射率: 99.1121 cm^3
• 极化性: 38.111637 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 8