N-(4-ethenylphenyl)-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide

• ChemBase编号: 820569
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: C(=O)(N1CCC2(N(CCN(C2)C)C)CC1)Nc1ccc(C=C)cc1
• Canonical SMILES: C=Cc1ccc(cc1)NC(=O)N1CCC2(CC1)CN(C)CCN2C
• InChI: InChI=1S/C19H28N4O/c1-4-16-5-7-17(8-6-16)20-18(24)23-11-9-19(10-12-23)15-21(2)13-14-22(19)3/h4-8H,1,9-15H2,2-3H3,(H,20,24)
• InChIKey: GMMUSWWVQQYBSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-ethenylphenyl)-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide
• IUPAC传统名: N-(4-ethenylphenyl)-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide
• 别名: 1,4-dimethyl-N-(4-vinylphenyl)-1,4,9-triazaspiro[5.5]undecane-9-carboxamide

理论计算性质

JChem

• Acid pKa: 13.532377
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.330345
• LogD (pH = 7.4): 0.2792487
• Log P: 1.8591592
• 摩尔折射率: 100.4682 cm^3
• 极化性: 38.03586 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.41
• LOG S: -2.8
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 2