[(3R,4R)-1-[2-(dimethylamino)benzoyl]-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 863495
• 分子式: C20H34N4O2
• 平均质量: 362.50956
• 单一同位素质量: 362.26817635
• SMILES: N1(C(=O)c2c(N(C)C)cccc2)C[C@H]([C@H](C1)CO)CN(CCN(C)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(CCN(C)C)C)C(=O)c1ccccc1N(C)C
• InChI: InChI=1S/C20H34N4O2/c1-21(2)10-11-23(5)12-16-13-24(14-17(16)15-25)20(26)18-8-6-7-9-19(18)22(3)4/h6-9,16-17,25H,10-15H2,1-5H3/t16-,17-/m1/s1
• InChIKey: CJXMPBKEUANEHA-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2255042
• LogD (pH = 7.4): -1.6093632
• Log P: 0.4521725
• 摩尔折射率: 109.2483 cm^3
• 极化性: 41.18406 Å^3
• 极化表面积: 50.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.45
• LOG S: -2.77
• 极化表面积: 50.26 Å^2
• 可自由旋转的化学键: 8