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

• ChemBase编号: 467000
• 分子式: C21H26N6O2
• 平均质量: 394.47014
• 单一同位素质量: 394.2117241
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1cnc(nc1)NC)CC2)Cc1ncccc1
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccccn1
• InChI: InChI=1S/C21H26N6O2/c1-22-20-24-12-16(13-25-20)19(29)26-10-7-21(8-11-26)6-5-18(28)27(15-21)14-17-4-2-3-9-23-17/h2-4,9,12-13H,5-8,10-11,14-15H2,1H3,(H,22,24,25)
• InChIKey: YPWKAFAKNONMTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(methylamino)pyrimidine-5-carbonyl]-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(methylamino)pyrimidine-5-carbonyl]-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-{[2-(methylamino)pyrimidin-5-yl]carbonyl}-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.819019
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.045672376
• LogD (pH = 7.4): -0.028120767
• Log P: -0.027892046
• 摩尔折射率: 110.8295 cm^3
• 极化性: 41.242523 Å^3
• 极化表面积: 91.32 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: 5
• 质子供体: 1
• Log P: -1.21
• LOG S: -1.05
• 极化表面积: 91.32 Å^2
• 可自由旋转的化学键: 4