5-{2-[8-(3-methylbutyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 327596
• 分子式: C20H30N4O4
• 平均质量: 390.4766
• 单一同位素质量: 390.22670546
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N1CC2(CN(C(=O)CC2)CCC(C)C)CCC1
• Canonical SMILES: CC(CCN1CC2(CCCN(C2)C(=O)Cc2c[nH]c(=O)[nH]c2=O)CCC1=O)C
• InChI: InChI=1S/C20H30N4O4/c1-14(2)5-9-24-13-20(7-4-16(24)25)6-3-8-23(12-20)17(26)10-15-11-21-19(28)22-18(15)27/h11,14H,3-10,12-13H2,1-2H3,(H2,21,22,27,28)
• InChIKey: XADAMZCISNAGPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[8-(3-methylbutyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-[8-(3-methylbutyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]-2-oxoethyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{2-[8-(3-methylbutyl)-9-oxo-2,8-diazaspiro[5.5]undec-2-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): -0.043664478
• LogD (pH = 7.4): -0.04591627
• Log P: -0.04363518
• 摩尔折射率: 103.6387 cm^3
• 极化性: 40.03884 Å^3
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.64
• LOG S: -3.45
• 极化表面积: 106.34 Å^2
• 可自由旋转的化学键: 5