3-{[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-1-yl]methyl}benzonitrile

• ChemBase编号: 573564
• 分子式: C20H29N3
• 平均质量: 311.46436
• 单一同位素质量: 311.23614794
• SMILES: N1(C(CN(Cc2cc(C#N)ccc2)CCC1)C(C)C)CC1CC1
• Canonical SMILES: N#Cc1cccc(c1)CN1CCCN(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C20H29N3/c1-16(2)20-15-22(9-4-10-23(20)14-17-7-8-17)13-19-6-3-5-18(11-19)12-21/h3,5-6,11,16-17,20H,4,7-10,13-15H2,1-2H3
• InChIKey: NXMIELBRWDUIOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-1-yl]methyl}benzonitrile
• IUPAC传统名: 3-{[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]methyl}benzonitrile
• 别名: 3-{[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]methyl}benzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.045956638
• LogD (pH = 7.4): 0.69820243
• Log P: 3.7624657
• 摩尔折射率: 96.5942 cm^3
• 极化性: 37.735935 Å^3
• 极化表面积: 30.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.38
• LOG S: -3.62
• 极化表面积: 30.27 Å^2
• 可自由旋转的化学键: 5