3-({4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl}methyl)benzonitrile

• ChemBase编号: 723686
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: N1([C@@H]2[C@@H](O)COC2)CCN(Cc2cc(C#N)ccc2)CCC1
• Canonical SMILES: N#Cc1cccc(c1)CN1CCCN(CC1)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C17H23N3O2/c18-10-14-3-1-4-15(9-14)11-19-5-2-6-20(8-7-19)16-12-22-13-17(16)21/h1,3-4,9,16-17,21H,2,5-8,11-13H2/t16-,17-/m0/s1
• InChIKey: UHLHRCWMFDBQHK-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl}methyl)benzonitrile
• IUPAC传统名: 3-({4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl}methyl)benzonitrile
• 别名: 3-({4-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]-1,4-diazepan-1-yl}methyl)benzonitrile

理论计算性质

JChem

• Acid pKa: 13.744358
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1058512
• LogD (pH = 7.4): -0.32538018
• Log P: 0.8887498
• 摩尔折射率: 85.945 cm^3
• 极化性: 33.47654 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.11
• LOG S: -1.6
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 3