5-[2-(cyclopropylmethyl)-3-oxo-2,9-diazaspiro[5.5]undecane-9-carbonyl]-1-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 565625
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=O)N1CCC2(CN(C(=O)CC2)CC2CC2)CC1
• Canonical SMILES: O=C1CCC2(CN1CC1CC1)CCN(CC2)C(=O)c1cn(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C19H26N4O4/c1-21-11-14(16(25)20-18(21)27)17(26)22-8-6-19(7-9-22)5-4-15(24)23(12-19)10-13-2-3-13/h11,13H,2-10,12H2,1H3,(H,20,25,27)
• InChIKey: NHTCQSARTXXWQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.976138
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7389858
• LogD (pH = 7.4): -0.7500852
• Log P: -0.7388417
• 摩尔折射率: 97.66 cm^3
• 极化性: 37.494335 Å^3
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.0
• LOG S: -2.39
• 极化表面积: 95.48 Å^2
• 可自由旋转的化学键: 3