9-(5,6-dimethylpyridine-3-carbonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 844518
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1cc(c(nc1)C)C)CC2)Cc1ccncc1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccncc1)CCN(CC2)C(=O)c1cnc(c(c1)C)C
• InChI: InChI=1S/C23H28N4O2/c1-17-13-20(14-25-18(17)2)22(29)26-11-7-23(8-12-26)6-3-21(28)27(16-23)15-19-4-9-24-10-5-19/h4-5,9-10,13-14H,3,6-8,11-12,15-16H2,1-2H3
• InChIKey: JUNIISQSCLANRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(5,6-dimethylpyridine-3-carbonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(5,6-dimethylpyridine-3-carbonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(5,6-dimethylpyridin-3-yl)carbonyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.90474945
• LogD (pH = 7.4): 1.0870401
• Log P: 1.0897014
• 摩尔折射率: 112.0234 cm^3
• 极化性: 42.654015 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: 0.54
• LOG S: -1.22
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3