9-[2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 392763
• 分子式: C21H25N5O3
• 平均质量: 395.4549
• 单一同位素质量: 395.19573969
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)Cn1c(=O)nccc1)CC2)Cc1ccncc1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1)Cn1cccnc1=O
• InChI: InChI=1S/C21H25N5O3/c27-18-2-5-21(16-26(18)14-17-3-9-22-10-4-17)6-12-24(13-7-21)19(28)15-25-11-1-8-23-20(25)29/h1,3-4,8-11H,2,5-7,12-16H2
• InChIKey: LUQWTFUELMZYRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(2-oxopyrimidin-1-yl)acetyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(2-oxopyrimidin-1(2H)-yl)acetyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 16.237326
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0225976
• LogD (pH = 7.4): -0.9146131
• Log P: -0.91299355
• 摩尔折射率: 107.2935 cm^3
• 极化性: 40.85418 Å^3
• 极化表面积: 86.18 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: 0
• Log P: -0.72
• LOG S: -1.48
• 极化表面积: 88.4 Å^2
• 可自由旋转的化学键: 4