7-methyl-3-[(8-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 860673
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2C)CN1CCC2(C(=O)NCCCN2C)CC1
• Canonical SMILES: CN1CCCNC(=O)C21CCN(CC2)Cc1cc2cccc(c2[nH]c1=O)C
• InChI: InChI=1S/C21H28N4O2/c1-15-5-3-6-16-13-17(19(26)23-18(15)16)14-25-11-7-21(8-12-25)20(27)22-9-4-10-24(21)2/h3,5-6,13H,4,7-12,14H2,1-2H3,(H,22,27)(H,23,26)
• InChIKey: MPGTYCCDIFMWRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-3-[(8-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 7-methyl-3-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 7-methyl-3-[(8-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• Acid pKa: 13.5608015
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.1371415
• LogD (pH = 7.4): -0.56040144
• Log P: 0.97219443
• 摩尔折射率: 109.3698 cm^3
• 极化性: 40.976562 Å^3
• 极化表面积: 64.68 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: 1.67
• LOG S: -3.31
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 2