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

• ChemBase编号: 628102
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1ncc(cc1)C)CC2)Cc1ccncc1
• Canonical SMILES: Cc1ccc(nc1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1
• InChI: InChI=1S/C22H26N4O2/c1-17-2-3-19(24-14-17)21(28)25-12-8-22(9-13-25)7-4-20(27)26(16-22)15-18-5-10-23-11-6-18/h2-3,5-6,10-11,14H,4,7-9,12-13,15-16H2,1H3
• InChIKey: KJBHWMHJDDTWFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(5-methylpyridine-2-carbonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(5-methylpyridine-2-carbonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(5-methylpyridin-2-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): 1.2345349
• LogD (pH = 7.4): 1.3425614
• Log P: 1.3441815
• 摩尔折射率: 107.0599 cm^3
• 极化性: 40.895115 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: 0.37
• LOG S: -0.97
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3