5-{2-[2-(cyclopropylmethyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 372939
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N1CCC2(CN(C(=O)CC2)CC2CC2)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)CC1CC1)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C19H26N4O4/c24-15-3-4-19(12-23(15)11-13-1-2-13)5-7-22(8-6-19)16(25)9-14-10-20-18(27)21-17(14)26/h10,13H,1-9,11-12H2,(H2,20,21,26,27)
• InChIKey: DBGIEPXKWSDUIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[2-(cyclopropylmethyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-[2-(cyclopropylmethyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]-2-oxoethyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{2-[2-(cyclopropylmethyl)-3-oxo-2,9-diazaspiro[5.5]undec-9-yl]-2-oxoethyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.673494
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0299128
• LogD (pH = 7.4): -1.0321646
• Log P: -1.0298835
• 摩尔折射率: 97.3125 cm^3
• 极化性: 37.494335 Å^3
• 极化表面积: 98.82 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: 4
• 质子供体: 2
• Log P: 0.47
• LOG S: -2.33
• 极化表面积: 106.34 Å^2
• 可自由旋转的化学键: 4