3-methyl-7-[(1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 400228
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)CN1CC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: O=C1OC2(CN1C)CCCN(C2)Cc1cc2ccccc2n(c1=O)C
• InChI: InChI=1S/C19H23N3O3/c1-20-12-19(25-18(20)24)8-5-9-22(13-19)11-15-10-14-6-3-4-7-16(14)21(2)17(15)23/h3-4,6-7,10H,5,8-9,11-13H2,1-2H3
• InChIKey: YPYMXAKNOQPTNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-[(1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-7-[(1-methyl-2-oxoquinolin-3-yl)methyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 1-methyl-3-[(3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]dec-7-yl)methyl]-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7202099
• LogD (pH = 7.4): 0.954474
• Log P: 1.3673726
• 摩尔折射率: 95.2994 cm^3
• 极化性: 36.542233 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: 2.13
• LOG S: -3.51
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 2