4-(2,2-dimethylpent-4-en-1-yl)-N,N-diethyl-1-methyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide

• ChemBase编号: 348620
• 分子式: C21H40N4O
• 平均质量: 364.5685
• 单一同位素质量: 364.32021192
• SMILES: C(=O)(N1CCC2(N(CCN(C2)CC(CC=C)(C)C)C)CC1)N(CC)CC
• Canonical SMILES: C=CCC(CN1CCN(C2(C1)CCN(CC2)C(=O)N(CC)CC)C)(C)C
• InChI: InChI=1S/C21H40N4O/c1-7-10-20(4,5)17-23-16-15-22(6)21(18-23)11-13-25(14-12-21)19(26)24(8-2)9-3/h7H,1,8-18H2,2-6H3
• InChIKey: OIFJHORJHRQATK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,2-dimethylpent-4-en-1-yl)-N,N-diethyl-1-methyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide
• IUPAC传统名: 4-(2,2-dimethylpent-4-en-1-yl)-N,N-diethyl-1-methyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide
• 别名: 4-(2,2-dimethylpent-4-en-1-yl)-N,N-diethyl-1-methyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1799853
• LogD (pH = 7.4): -0.051564682
• Log P: 2.249634
• 摩尔折射率: 111.0058 cm^3
• 极化性: 43.11569 Å^3
• 极化表面积: 30.03 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: 3
• 质子供体: 0
• Log P: 3.71
• LOG S: -5.03
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 6