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

• ChemBase编号: 846270
• 分子式: C20H28N4O4
• 平均质量: 388.46072
• 单一同位素质量: 388.2110554
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=O)N1CCC2(CN(C(=O)CC2)C2CCCC2)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)C1CCCC1)Cn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C20H28N4O4/c25-16-6-10-23(19(28)21-16)13-18(27)22-11-8-20(9-12-22)7-5-17(26)24(14-20)15-3-1-2-4-15/h6,10,15H,1-5,7-9,11-14H2,(H,21,25,28)
• InChIKey: MVBNCVCVORIQIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{2-cyclopentyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}-2-oxoethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-(2-{2-cyclopentyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}-2-oxoethyl)-3H-pyrimidine-2,4-dione
• 别名: 1-[2-(2-cyclopentyl-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: 9.746826
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.27400196
• LogD (pH = 7.4): -0.2759044
• Log P: -0.2739769
• 摩尔折射率: 102.1415 cm^3
• 极化性: 39.32401 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: 0.32
• LOG S: -3.62
• 极化表面积: 95.48 Å^2
• 可自由旋转的化学键: 3