N-(5-chloro-2-methoxyphenyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide

• ChemBase编号: 608012
• 分子式: C18H25ClN4O3
• 平均质量: 380.8691
• 单一同位素质量: 380.16151836
• SMILES: C(=O)(N1CC2(N(CC1)C)CCC(=O)NCC2)Nc1cc(ccc1OC)Cl
• Canonical SMILES: COc1ccc(cc1NC(=O)N1CCN(C2(C1)CCNC(=O)CC2)C)Cl
• InChI: InChI=1S/C18H25ClN4O3/c1-22-9-10-23(12-18(22)6-5-16(24)20-8-7-18)17(25)21-14-11-13(19)3-4-15(14)26-2/h3-4,11H,5-10,12H2,1-2H3,(H,20,24)(H,21,25)
• InChIKey: YYXDLASLUQZKMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-chloro-2-methoxyphenyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide
• IUPAC传统名: N-(5-chloro-2-methoxyphenyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide
• 别名: N-(5-chloro-2-methoxyphenyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.690498
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4852985
• LogD (pH = 7.4): 0.26902425
• Log P: 0.91061705
• 摩尔折射率: 101.4233 cm^3
• 极化性: 38.631332 Å^3
• 极化表面积: 73.91 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: 2
• Log P: 1.11
• LOG S: -2.92
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 2