2-cyclopentyl-8-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 523639
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: c1(c([nH]cc(c1=O)C)CN1CC2(CN(C(=O)CC2)C2CCCC2)CCC1)C
• Canonical SMILES: O=C1CCC2(CN1C1CCCC1)CCCN(C2)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C22H33N3O2/c1-16-12-23-19(17(2)21(16)27)13-24-11-5-9-22(14-24)10-8-20(26)25(15-22)18-6-3-4-7-18/h12,18H,3-11,13-15H2,1-2H3,(H,23,27)
• InChIKey: ZONYQDJVOQNLHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-8-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopentyl-8-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-8-[(3,5-dimethyl-4-oxo-1,4-dihydro-2-pyridinyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.837916
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.09877233
• LogD (pH = 7.4): 1.8164896
• Log P: 2.3239145
• 摩尔折射率: 108.8415 cm^3
• 极化性: 41.793575 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.2
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3