9-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 456965
• 分子式: C21H30N4O4
• 平均质量: 402.4873
• 单一同位素质量: 402.22670546
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)N1CCC2(CN(C(=O)CC2)CC2OCCC2)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)CC1CCCO1)Cc1cnc([nH]c1=O)C
• InChI: InChI=1S/C21H30N4O4/c1-15-22-12-16(20(28)23-15)11-19(27)24-8-6-21(7-9-24)5-4-18(26)25(14-21)13-17-3-2-10-29-17/h12,17H,2-11,13-14H2,1H3,(H,22,23,28)
• InChIKey: KHPLPCHLJNKJEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(2-methyl-4-oxo-3H-pyrimidin-5-yl)acetyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-2-(tetrahydrofuran-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 9.2351465
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0457788
• LogD (pH = 7.4): -1.051244
• Log P: -1.0456647
• 摩尔折射率: 107.0056 cm^3
• 极化性: 41.35775 Å^3
• 极化表面积: 91.31 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: -0.49
• LOG S: -3.03
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 4