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

• ChemBase编号: 706418
• 分子式: C19H30ClN3O2
• 平均质量: 367.9134
• 单一同位素质量: 367.2026549
• SMILES: N1(C(=O)c2cc(c(cc2)C)Cl)C[C@H]([C@H](C1)CO)CN(CCN(C)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(CCN(C)C)C)C(=O)c1ccc(c(c1)Cl)C
• InChI: InChI=1S/C19H30ClN3O2/c1-14-5-6-15(9-18(14)20)19(25)23-11-16(17(12-23)13-24)10-22(4)8-7-21(2)3/h5-6,9,16-17,24H,7-8,10-13H2,1-4H3/t16-,17-/m1/s1
• InChIKey: VEUBHUYATGZQAX-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(3-chloro-4-methylbenzoyl)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(3-chloro-4-methylbenzoyl)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-(3-chloro-4-methylbenzoyl)-4-{[[2-(dimethylamino)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): -2.215747
• LogD (pH = 7.4): -0.5999368
• Log P: 1.4615947
• 摩尔折射率: 104.6657 cm^3
• 极化性: 39.992973 Å^3
• 极化表面积: 47.02 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: 0.89
• LOG S: -2.64
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 7