7-[(6,8-dimethyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 848424
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2C)C)CN1CC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: Cc1cc(C)c2c(c1)cc(c(=O)[nH]2)CN1CCCC2(C1)CN(C(=O)O2)C
• InChI: InChI=1S/C20H25N3O3/c1-13-7-14(2)17-15(8-13)9-16(18(24)21-17)10-23-6-4-5-20(12-23)11-22(3)19(25)26-20/h7-9H,4-6,10-12H2,1-3H3,(H,21,24)
• InChIKey: PXKYFNYNFSNXOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(6,8-dimethyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 6,8-dimethyl-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

• Acid pKa: 14.025815
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.40406653
• LogD (pH = 7.4): 2.0920208
• Log P: 2.5301492
• 摩尔折射率: 102.2659 cm^3
• 极化性: 38.229507 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 2.77
• LOG S: -4.16
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 2