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

• ChemBase编号: 736694
• 分子式: C22H33N3O
• 平均质量: 355.51692
• 单一同位素质量: 355.26236269
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(CCN(C)C)C)Cc1c2c(ccc1)cccc2
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(CCN(C)C)C)Cc1cccc2c1cccc2
• InChI: InChI=1S/C22H33N3O/c1-23(2)11-12-24(3)13-20-15-25(16-21(20)17-26)14-19-9-6-8-18-7-4-5-10-22(18)19/h4-10,20-21,26H,11-17H2,1-3H3/t20-,21-/m1/s1
• InChIKey: JTAGRLMLILDHKY-NHCUHLMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.418183
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.7387733
• LogD (pH = 7.4): -2.3943098
• Log P: 1.9770098
• 摩尔折射率: 110.9408 cm^3
• 极化性: 44.508247 Å^3
• 极化表面积: 29.95 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: 2.35
• LOG S: -2.79
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 8