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

• ChemBase编号: 530038
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: N1(C(=O)c2ccc(cc2)CO)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OCc1ccc(cc1)C(=O)N1C[C@H]([C@H](C1)CO)CN(C)C
• InChI: InChI=1S/C16H24N2O3/c1-17(2)7-14-8-18(9-15(14)11-20)16(21)13-5-3-12(10-19)4-6-13/h3-6,14-15,19-20H,7-11H2,1-2H3/t14-,15-/m1/s1
• InChIKey: NRUKRIZDIJABRA-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.778193
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.7353086
• LogD (pH = 7.4): -2.2525697
• Log P: -0.44186565
• 摩尔折射率: 83.6165 cm^3
• 极化性: 31.768456 Å^3
• 极化表面积: 64.01 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: 4
• 质子供体: 2
• Log P: -1.79
• LOG S: -1.11
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5