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

• ChemBase编号: 446594
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: N1(C(CN(Cc2ccc(C(=O)O)cc2)CCC1)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)Cc1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C20H30N2O2/c1-15(2)19-14-21(10-3-11-22(19)13-17-4-5-17)12-16-6-8-18(9-7-16)20(23)24/h6-9,15,17,19H,3-5,10-14H2,1-2H3,(H,23,24)
• InChIKey: DBAIJNAATCUTOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5811687
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.15401365
• LogD (pH = 7.4): 0.81293184
• Log P: 0.8273956
• 摩尔折射率: 98.1288 cm^3
• 极化性: 38.188423 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.62
• LOG S: -4.7
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6