7-methyl-2-[2-(4-oxo-1,4-dihydroquinolin-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 485183
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)Cn2c3c(c(=O)cc2)cccc3)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C)Cn1ccc(=O)c2c1cccc2
• InChI: InChI=1S/C20H23N3O3/c1-21-10-4-8-20(19(21)26)9-12-23(14-20)18(25)13-22-11-7-17(24)15-5-2-3-6-16(15)22/h2-3,5-7,11H,4,8-10,12-14H2,1H3
• InChIKey: VTXFYNOOTOCBFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-[2-(4-oxo-1,4-dihydroquinolin-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-[2-(4-oxoquinolin-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 1-[2-(7-methyl-6-oxo-2,7-diazaspiro[4.5]dec-2-yl)-2-oxoethyl]quinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 16.6782
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.85616344
• LogD (pH = 7.4): 0.8561642
• Log P: 0.8561642
• 摩尔折射率: 99.5666 cm^3
• 极化性: 37.301178 Å^3
• 极化表面积: 60.93 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: 3
• 质子供体: 0
• Log P: 0.16
• LOG S: -3.22
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 2