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

• ChemBase编号: 541108
• 分子式: C17H28N2O2
• 平均质量: 292.41642
• 单一同位素质量: 292.21507815
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(C)C)Cc1c(cc(cc1)OC)C
• Canonical SMILES: COc1ccc(c(c1)C)CN1C[C@H]([C@H](C1)CO)CN(C)C
• InChI: InChI=1S/C17H28N2O2/c1-13-7-17(21-4)6-5-14(13)9-19-10-15(8-18(2)3)16(11-19)12-20/h5-7,15-16,20H,8-12H2,1-4H3/t15-,16-/m1/s1
• InChIKey: GAJCNPRMBNPMQU-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.418181
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.0660176
• LogD (pH = 7.4): -1.4430654
• Log P: 1.3246386
• 摩尔折射率: 87.9759 cm^3
• 极化性: 34.131847 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.26
• LOG S: -1.4
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6