4-[(6-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 849154
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OC)CN1CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: COc1ccc2c(c1)cc(c(=O)[nH]2)CN1CCN(C2(C1)CCNC(=O)CC2)C
• InChI: InChI=1S/C21H28N4O3/c1-24-9-10-25(14-21(24)6-5-19(26)22-8-7-21)13-16-11-15-12-17(28-2)3-4-18(15)23-20(16)27/h3-4,11-12H,5-10,13-14H2,1-2H3,(H,22,26)(H,23,27)
• InChIKey: ABAUALLBTKGDFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(6-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[(6-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 13.917567
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8730617
• LogD (pH = 7.4): -1.3586504
• Log P: 0.4024778
• 摩尔折射率: 110.3652 cm^3
• 极化性: 41.73283 Å^3
• 极化表面积: 73.91 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: 5
• 质子供体: 2
• Log P: 0.19
• LOG S: -3.48
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3