9-[(2-oxo-1,2-dihydroquinolin-3-yl)methyl]-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 518265
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2)CN1CCC2(CN(C(=O)CC2)CC=C)CC1
• Canonical SMILES: C=CCN1CC2(CCN(CC2)Cc2cc3ccccc3[nH]c2=O)CCC1=O
• InChI: InChI=1S/C22H27N3O2/c1-2-11-25-16-22(8-7-20(25)26)9-12-24(13-10-22)15-18-14-17-5-3-4-6-19(17)23-21(18)27/h2-6,14H,1,7-13,15-16H2,(H,23,27)
• InChIKey: JECUOHPUTUFXNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(2-oxo-1,2-dihydroquinolin-3-yl)methyl]-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(2-oxo-1H-quinolin-3-yl)methyl]-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-allyl-9-[(2-oxo-1,2-dihydroquinolin-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.55574
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.025439
• LogD (pH = 7.4): 0.663192
• Log P: 2.0364614
• 摩尔折射率: 109.4626 cm^3
• 极化性: 41.128895 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.22
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4