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

• ChemBase编号: 461922
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(C)C)Cc1ccc(Oc2ccccc2)cc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)Cc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C21H28N2O2/c1-22(2)13-18-14-23(15-19(18)16-24)12-17-8-10-21(11-9-17)25-20-6-4-3-5-7-20/h3-11,18-19,24H,12-16H2,1-2H3/t18-,19-/m1/s1
• InChIKey: RBEZXVSOFZROKE-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.418181
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.7280123
• LogD (pH = 7.4): -0.10748106
• Log P: 2.4691756
• 摩尔折射率: 102.7123 cm^3
• 极化性: 40.198673 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 2.87
• LOG S: -3.13
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7