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

• ChemBase编号: 742639
• 分子式: C16H32N4O2
• 平均质量: 312.45088
• 单一同位素质量: 312.25252628
• SMILES: N1(C(=O)N2CCCC2)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)N1CCCC1
• InChI: InChI=1S/C16H32N4O2/c1-17(2)8-9-18(3)10-14-11-20(12-15(14)13-21)16(22)19-6-4-5-7-19/h14-15,21H,4-13H2,1-3H3/t14-,15-/m1/s1
• InChIKey: RZRMEPNVUFLQSX-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417273
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.6677747
• LogD (pH = 7.4): -3.0519593
• Log P: -0.99044174
• 摩尔折射率: 90.1603 cm^3
• 极化性: 34.761635 Å^3
• 极化表面积: 50.26 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: -0.18
• LOG S: -2.63
• 极化表面积: 50.26 Å^2
• 可自由旋转的化学键: 6