3-methyl-7-[2-(2-methyl-4-oxo-1,4-dihydroquinolin-1-yl)acetyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 630593
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: n1(c(cc(=O)c2c1cccc2)C)CC(=O)N1CC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: O=C(N1CCCC2(C1)OC(=O)N(C2)C)Cn1c(C)cc(=O)c2c1cccc2
• InChI: InChI=1S/C20H23N3O4/c1-14-10-17(24)15-6-3-4-7-16(15)23(14)11-18(25)22-9-5-8-20(13-22)12-21(2)19(26)27-20/h3-4,6-7,10H,5,8-9,11-13H2,1-2H3
• InChIKey: SZJXCXGTMVDLQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-[2-(2-methyl-4-oxo-1,4-dihydroquinolin-1-yl)acetyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-7-[2-(2-methyl-4-oxoquinolin-1-yl)acetyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 2-methyl-1-[2-(3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]dec-7-yl)-2-oxoethyl]quinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 16.975328
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.188965
• LogD (pH = 7.4): 1.1889662
• Log P: 1.1889662
• 摩尔折射率: 101.8185 cm^3
• 极化性: 38.017006 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: 1.55
• LOG S: -3.22
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 2