[(3R,4R)-1-(4-chloro-3-methylbenzoyl)-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 713733
• 分子式: C16H23ClN2O2
• 平均质量: 310.81902
• 单一同位素质量: 310.14480567
• SMILES: N1(C(=O)c2cc(c(cc2)Cl)C)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)c1ccc(c(c1)C)Cl
• InChI: InChI=1S/C16H23ClN2O2/c1-11-6-12(4-5-15(11)17)16(21)19-8-13(7-18(2)3)14(9-19)10-20/h4-6,13-14,20H,7-10H2,1-3H3/t13-,14-/m1/s1
• InChIKey: SRDVHZULHQASIZ-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.850493
• LogD (pH = 7.4): -0.3677538
• Log P: 1.4429501
• 摩尔折射率: 86.6466 cm^3
• 极化性: 32.951775 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.0
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4