5-{2-[7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-2-oxoethyl}-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 611510
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1CC2(C(=O)N(CC3CC3)CCC2)CC1)C
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC1CC1)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C19H26N4O4/c1-21-16(25)14(10-20-18(21)27)9-15(24)23-8-6-19(12-23)5-2-7-22(17(19)26)11-13-3-4-13/h10,13H,2-9,11-12H2,1H3,(H,20,27)
• InChIKey: NXWAJQZHLULUSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-2-oxoethyl}-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-[7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-2-oxoethyl}-3-methyl-1H-pyrimidine-2,4-dione
• 别名: 5-{2-[7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]-2-oxoethyl}-3-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 10.558029
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.73884684
• LogD (pH = 7.4): -0.73914003
• 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.6
• 极化表面积: 95.48 Å^2
• 可自由旋转的化学键: 4