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

• ChemBase编号: 774977
• 分子式: C16H26N2O
• 平均质量: 262.39044
• 单一同位素质量: 262.20451346
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(C)C)Cc1cc(ccc1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)Cc1cccc(c1)C
• InChI: InChI=1S/C16H26N2O/c1-13-5-4-6-14(7-13)8-18-10-15(9-17(2)3)16(11-18)12-19/h4-7,15-16,19H,8-12H2,1-3H3/t15-,16-/m1/s1
• InChIKey: OKCBWPKXMHDXPT-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(dimethylamino)methyl]-1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(dimethylamino)methyl]-1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-[(dimethylamino)methyl]-1-(3-methylbenzyl)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): -4.0254292
• LogD (pH = 7.4): -1.4547279
• Log P: 1.4823098
• 摩尔折射率: 81.5127 cm^3
• 极化性: 31.63449 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.34
• LOG S: -1.25
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5