3-[(8-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase编号: 718806
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2C)CN1CCC2(CC1)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CCN(CC2)Cc1cc2cccc(c2[nH]c1=O)C
• InChI: InChI=1S/C21H27N3O2/c1-15-3-2-4-16-13-17(20(26)23-19(15)16)14-24-11-8-21(9-12-24)6-5-18(25)22-10-7-21/h2-4,13H,5-12,14H2,1H3,(H,22,25)(H,23,26)
• InChIKey: MEPMFHNKVLBZFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(8-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 3-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3,9-diazaspiro[5.6]dodecan-10-one
• 别名: 3-[(8-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-3,9-diazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 13.639587
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9209111
• LogD (pH = 7.4): 0.842427
• Log P: 1.8836181
• 摩尔折射率: 105.1994 cm^3
• 极化性: 39.449665 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 1.56
• LOG S: -3.11
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 2