9-ethyl-N-(3-methoxyphenyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide

• ChemBase编号: 685426
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: C(=O)(N1CC2(N(CC1)C)CCN(C(=O)CC2)CC)Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)N1CCN(C2(C1)CCC(=O)N(CC2)CC)C
• InChI: InChI=1S/C20H30N4O3/c1-4-23-11-10-20(9-8-18(23)25)15-24(13-12-22(20)2)19(26)21-16-6-5-7-17(14-16)27-3/h5-7,14H,4,8-13,15H2,1-3H3,(H,21,26)
• InChIKey: LDGQQPPAFCBGNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-ethyl-N-(3-methoxyphenyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide
• IUPAC传统名: 9-ethyl-N-(3-methoxyphenyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide
• 别名: 9-ethyl-N-(3-methoxyphenyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.989106
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2972517
• LogD (pH = 7.4): 0.4089579
• Log P: 0.8870564
• 摩尔折射率: 106.2638 cm^3
• 极化性: 40.405815 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.72
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3