3-methyl-8-[(1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 377598
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)CN1CCC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: CN1CC2(OC1=O)CCCN(CC2)Cc1cc2ccccc2n(c1=O)C
• InChI: InChI=1S/C20H25N3O3/c1-21-14-20(26-19(21)25)8-5-10-23(11-9-20)13-16-12-15-6-3-4-7-17(15)22(2)18(16)24/h3-4,6-7,12H,5,8-11,13-14H2,1-2H3
• InChIKey: FWXKPHGYAWPEJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-[(1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 3-methyl-8-[(1-methyl-2-oxoquinolin-3-yl)methyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 3-methyl-8-[(1-methyl-2-oxo-1,2-dihydro-3-quinolinyl)methyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7221541
• LogD (pH = 7.4): -0.08636378
• Log P: 1.4273323
• 摩尔折射率: 100.1648 cm^3
• 极化性: 38.38122 Å^3
• 极化表面积: 53.09 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: 0
• Log P: 2.36
• LOG S: -3.81
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 2