4-chloro-2-[(3R,4R)-3-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]phenol

• ChemBase编号: 635406
• 分子式: C18H28ClN3O3
• 平均质量: 369.88622
• 单一同位素质量: 369.18191945
• SMILES: N1(C(=O)c2c(ccc(c2)Cl)O)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)c1cc(Cl)ccc1O
• InChI: InChI=1S/C18H28ClN3O3/c1-20(2)6-7-21(3)9-13-10-22(11-14(13)12-23)18(25)16-8-15(19)4-5-17(16)24/h4-5,8,13-14,23-24H,6-7,9-12H2,1-3H3/t13-,14-/m1/s1
• InChIKey: ZMPOXAYMOWFBRS-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-2-[(3R,4R)-3-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]phenol
• IUPAC传统名: 4-chloro-2-[(3R,4R)-3-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]phenol
• 别名: 4-chloro-2-{[(3R*,4R*)-3-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]carbonyl}phenol

理论计算性质

JChem

• Acid pKa: 7.6435475
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.132918
• LogD (pH = 7.4): -0.35995787
• Log P: -0.041969493
• 摩尔折射率: 101.6054 cm^3
• 极化性: 38.85108 Å^3
• 极化表面积: 67.25 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: 5
• 质子供体: 2
• Log P: 0.78
• LOG S: -1.98
• 极化表面积: 67.25 Å^2
• 可自由旋转的化学键: 7