N-(4-methoxyphenyl)-7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecane-3-carboxamide

• ChemBase编号: 857828
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: C(=O)(N1CCC2(N(CCCN(C2)C)C)CC1)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NC(=O)N1CCC2(CC1)CN(C)CCCN2C
• InChI: InChI=1S/C19H30N4O2/c1-21-11-4-12-22(2)19(15-21)9-13-23(14-10-19)18(24)20-16-5-7-17(25-3)8-6-16/h5-8H,4,9-15H2,1-3H3,(H,20,24)
• InChIKey: VVKFWRLCQXSGNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methoxyphenyl)-7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecane-3-carboxamide
• IUPAC传统名: N-(4-methoxyphenyl)-7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecane-3-carboxamide
• 别名: N-(4-methoxyphenyl)-7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.045326
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9237247
• LogD (pH = 7.4): -1.5071882
• Log P: 1.0247457
• 摩尔折射率: 102.1105 cm^3
• 极化性: 38.870365 Å^3
• 极化表面积: 48.05 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: 4
• 质子供体: 1
• Log P: 1.57
• LOG S: -3.07
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 2