3-methyl-8-[2-(2-oxo-1,2,3,4-tetrahydroquinolin-1-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 788242
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: N1(CC(=O)N2CCC3(OC(=O)N(C3)C)CC2)C(=O)CCc2c1cccc2
• Canonical SMILES: O=C(N1CCC2(CC1)OC(=O)N(C2)C)CN1C(=O)CCc2c1cccc2
• InChI: InChI=1S/C19H23N3O4/c1-20-13-19(26-18(20)25)8-10-21(11-9-19)17(24)12-22-15-5-3-2-4-14(15)6-7-16(22)23/h2-5H,6-13H2,1H3
• InChIKey: YWWWGCJHOICMBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-[2-(2-oxo-1,2,3,4-tetrahydroquinolin-1-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-8-[2-(2-oxo-3,4-dihydroquinolin-1-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 1-[2-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-8-yl)-2-oxoethyl]-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.282896
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.124313116
• LogD (pH = 7.4): 0.124313116
• Log P: 0.124313116
• 摩尔折射率: 94.2685 cm^3
• 极化性: 36.436806 Å^3
• 极化表面积: 70.16 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: 1.66
• LOG S: -3.22
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 2