2-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide

• ChemBase编号: 499565
• 分子式: C16H31N3O
• 平均质量: 281.43684
• 单一同位素质量: 281.24671263
• SMILES: N1(C(CN(CC(=O)N(C)C)CCC1)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)CC(=O)N(C)C)C
• InChI: InChI=1S/C16H31N3O/c1-13(2)15-11-18(12-16(20)17(3)4)8-5-9-19(15)10-14-6-7-14/h13-15H,5-12H2,1-4H3
• InChIKey: HZZZADFOWORUDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]-N,N-dimethylacetamide
• 别名: 2-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]-N,N-dimethylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.2894118
• LogD (pH = 7.4): -1.4206681
• Log P: 1.3002892
• 摩尔折射率: 83.9602 cm^3
• 极化性: 33.00592 Å^3
• 极化表面积: 26.79 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: 1.8
• LOG S: -2.79
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5