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

• ChemBase编号: 505212
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: c1(c([nH]cc(c1=O)C)CN1CC2(CN(C(=O)CC2)CC2CC2)CCC1)C
• Canonical SMILES: O=C1CCC2(CN1CC1CC1)CCCN(C2)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C21H31N3O2/c1-15-10-22-18(16(2)20(15)26)12-23-9-3-7-21(13-23)8-6-19(25)24(14-21)11-17-4-5-17/h10,17H,3-9,11-14H2,1-2H3,(H,22,26)
• InChIKey: ZIUUROBUCAZUOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-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-(cyclopropylmethyl)-8-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-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): -0.5246674
• LogD (pH = 7.4): 1.2055274
• Log P: 1.74979
• 摩尔折射率: 104.3703 cm^3
• 极化性: 39.952007 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: 2.09
• LOG S: -3.59
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4