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

• ChemBase编号: 455716
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N1CCC2(CN(C(=O)CC2)C2CC2)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)C1CC1)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C18H24N4O4/c23-14-3-4-18(11-22(14)13-1-2-13)5-7-21(8-6-18)15(24)9-12-10-19-17(26)20-16(12)25/h10,13H,1-9,11H2,(H2,19,20,25,26)
• InChIKey: BHPLDTXNJKZHJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{2-cyclopropyl-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-cyclopropyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}-2-oxoethyl)-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-[2-(2-cyclopropyl-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): -1.3449253
• LogD (pH = 7.4): -1.3471773
• Log P: -1.3448962
• 摩尔折射率: 92.5817 cm^3
• 极化性: 35.66611 Å^3
• 极化表面积: 98.82 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: 2
• Log P: -0.06
• LOG S: -3.09
• 极化表面积: 106.34 Å^2
• 可自由旋转的化学键: 3