8-(1-methyl-2-oxo-1,2-dihydropyridine-4-carbonyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 611242
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)c1cc(=O)n(cc1)C)CCC2)Cc1cnccc1
• Canonical SMILES: O=C1CCC2(CN1Cc1cccnc1)CCCN(C2)C(=O)c1ccn(c(=O)c1)C
• InChI: InChI=1S/C22H26N4O3/c1-24-11-6-18(12-20(24)28)21(29)25-10-3-7-22(15-25)8-5-19(27)26(16-22)14-17-4-2-9-23-13-17/h2,4,6,9,11-13H,3,5,7-8,10,14-16H2,1H3
• InChIKey: AAOUTDUMAYZPAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-methyl-2-oxo-1,2-dihydropyridine-4-carbonyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(1-methyl-2-oxopyridine-4-carbonyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(1-methyl-2-oxo-1,2-dihydropyridin-4-yl)carbonyl]-2-(pyridin-3-ylmethyl)-2,8-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): -0.20902352
• LogD (pH = 7.4): -0.13775682
• Log P: -0.13674715
• 摩尔折射率: 110.0206 cm^3
• 极化性: 41.705677 Å^3
• 极化表面积: 73.82 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: -0.64
• LOG S: -1.54
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 3