[(3R,4R)-4-[(dimethylamino)methyl]-1-(2,2-diphenylethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 398080
• 分子式: C22H30N2O
• 平均质量: 338.4864
• 单一同位素质量: 338.23581359
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(C)C)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H30N2O/c1-23(2)13-20-14-24(15-21(20)17-25)16-22(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,20-22,25H,13-17H2,1-2H3/t20-,21-/m1/s1
• InChIKey: DKRFLMIAIJPLCE-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(dimethylamino)methyl]-1-(2,2-diphenylethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(dimethylamino)methyl]-1-(2,2-diphenylethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-[(dimethylamino)methyl]-1-(2,2-diphenylethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.418206
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.1305618
• LogD (pH = 7.4): -0.9190537
• Log P: 2.7563264
• 摩尔折射率: 105.7931 cm^3
• 极化性: 41.26685 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: 2.77
• LOG S: -3.03
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7