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

• ChemBase编号: 373858
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: N1(C(=O)c2cc(C#N)ccc2)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)c1cccc(c1)C#N
• InChI: InChI=1S/C20H28N4O2/c1-22-6-3-7-23(9-8-22)12-18-13-24(14-19(18)15-25)20(26)17-5-2-4-16(10-17)11-21/h2,4-5,10,18-19,25H,3,6-9,12-15H2,1H3/t18-,19-/m1/s1
• InChIKey: MGQJTHMNWVHJPH-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidine-1-carbonyl]benzonitrile
• IUPAC传统名: 3-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidine-1-carbonyl]benzonitrile
• 别名: 3-({(3R*,4R*)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]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): -3.5406306
• LogD (pH = 7.4): -1.990117
• Log P: 0.08865962
• 摩尔折射率: 103.4377 cm^3
• 极化性: 39.30369 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: -0.86
• LOG S: -2.64
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 4