2-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidine-1-carbonyl]benzonitrile

• ChemBase编号: 324518
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: N1(C(=O)c2c(C#N)cccc2)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)c1ccccc1C#N
• InChI: InChI=1S/C20H28N4O2/c1-22-7-4-8-23(10-9-22)12-17-13-24(14-18(17)15-25)20(26)19-6-3-2-5-16(19)11-21/h2-3,5-6,17-18,25H,4,7-10,12-15H2,1H3/t17-,18-/m1/s1
• InChIKey: HTPYNCPJRWMWHV-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidine-1-carbonyl]benzonitrile
• IUPAC传统名: 2-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidine-1-carbonyl]benzonitrile
• 别名: 2-({(3R*,4R*)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-pyrrolidinyl}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): -3.5330415
• LogD (pH = 7.4): -1.9750475
• Log P: 0.08865962
• 摩尔折射率: 103.4377 cm^3
• 极化性: 39.30639 Å^3
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.27
• LOG S: -2.29
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 4