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

• ChemBase编号: 842709
• 分子式: C16H31N3O2
• 平均质量: 297.43624
• 单一同位素质量: 297.24162725
• SMILES: N1(C(=O)C2CCC2)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)C1CCC1
• InChI: InChI=1S/C16H31N3O2/c1-17(2)7-8-18(3)9-14-10-19(11-15(14)12-20)16(21)13-5-4-6-13/h13-15,20H,4-12H2,1-3H3/t14-,15-/m1/s1
• InChIKey: FXMGSVGNZFSMNO-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.963026
• LogD (pH = 7.4): -2.3472166
• Log P: -0.28568092
• 摩尔折射率: 86.1494 cm^3
• 极化性: 33.62167 Å^3
• 极化表面积: 47.02 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: -0.15
• LOG S: -2.55
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 7