3-[(3R,4R)-3-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]benzonitrile

• ChemBase编号: 845360
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1(C(=O)c2cc(C#N)ccc2)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)c1cccc(c1)C#N
• InChI: InChI=1S/C19H28N4O2/c1-21(2)7-8-22(3)11-17-12-23(13-18(17)14-24)19(25)16-6-4-5-15(9-16)10-20/h4-6,9,17-18,24H,7-8,11-14H2,1-3H3/t17-,18-/m1/s1
• InChIKey: VCFKSJFSVPQDII-QZTJIDSGSA-N

名称和登记号

名称

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

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): -3.477117
• LogD (pH = 7.4): -1.8613067
• Log P: 0.20022483
• 摩尔折射率: 100.5413 cm^3
• 极化性: 38.19016 Å^3
• 极化表面积: 70.81 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: 5
• 质子供体: 1
• Log P: -0.75
• LOG S: -2.65
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 7