[(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-{[4-(propan-2-yl)phenyl]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 829404
• 分子式: C19H32N2O
• 平均质量: 304.47018
• 单一同位素质量: 304.25146365
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(CC)C)Cc1ccc(cc1)C(C)C
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)Cc1ccc(cc1)C(C)C)C
• InChI: InChI=1S/C19H32N2O/c1-5-20(4)11-18-12-21(13-19(18)14-22)10-16-6-8-17(9-7-16)15(2)3/h6-9,15,18-19,22H,5,10-14H2,1-4H3/t18-,19-/m1/s1
• InChIKey: WZWNOCIGEJOSFD-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-{[4-(propan-2-yl)phenyl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-[(4-isopropylphenyl)methyl]pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-{[ethyl(methyl)amino]methyl}-1-(4-isopropylbenzyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.418182
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.9523156
• LogD (pH = 7.4): -0.42473328
• Log P: 2.5707057
• 摩尔折射率: 95.4109 cm^3
• 极化性: 37.170982 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 2.75
• LOG S: -2.76
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7