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

• ChemBase编号: 564026
• 分子式: C20H28N4O4
• 平均质量: 388.46072
• 单一同位素质量: 388.2110554
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)Cn1c(=O)nccc1)CC2)CC1OCCC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)CC1CCCO1)Cn1cccnc1=O
• InChI: InChI=1S/C20H28N4O4/c25-17-4-5-20(15-24(17)13-16-3-1-12-28-16)6-10-22(11-7-20)18(26)14-23-9-2-8-21-19(23)27/h2,8-9,16H,1,3-7,10-15H2
• InChIKey: ZVGZSBXLWYJUMD-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-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(oxolan-2-ylmethyl)-9-[2-(2-oxopyrimidin-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(2-oxopyrimidin-1(2H)-yl)acetyl]-2-(tetrahydrofuran-2-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): -1.0012056
• LogD (pH = 7.4): -1.0012052
• Log P: -1.0012052
• 摩尔折射率: 103.0925 cm^3
• 极化性: 39.526016 Å^3
• 极化表面积: 82.52 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: -0.87
• LOG S: -2.6
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 4