1-methyl-9-(2,7,8-trimethylquinoline-4-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 764807
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(C(=O)N2CCC3(C(=O)NCCN3C)CC2)c2c(nc(c1)C)c(c(cc2)C)C
• Canonical SMILES: Cc1cc(C(=O)N2CCC3(CC2)N(C)CCNC3=O)c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C22H28N4O2/c1-14-5-6-17-18(13-15(2)24-19(17)16(14)3)20(27)26-10-7-22(8-11-26)21(28)23-9-12-25(22)4/h5-6,13H,7-12H2,1-4H3,(H,23,28)
• InChIKey: OMPYRRQZXNHOTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-9-(2,7,8-trimethylquinoline-4-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 1-methyl-9-(2,7,8-trimethylquinoline-4-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 1-methyl-9-[(2,7,8-trimethylquinolin-4-yl)carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 13.860153
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.31287792
• LogD (pH = 7.4): 1.4826288
• Log P: 1.565251
• 摩尔折射率: 109.8504 cm^3
• 极化性: 42.922703 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.83
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 1