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

• ChemBase编号: 370012
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=O)N1CCC2(CN(C(=O)CC2)C(C)C)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)C(C)C)Cn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C18H26N4O4/c1-13(2)22-12-18(5-3-15(22)24)6-9-20(10-7-18)16(25)11-21-8-4-14(23)19-17(21)26/h4,8,13H,3,5-7,9-12H2,1-2H3,(H,19,23,26)
• InChIKey: KDUBXTWZIZWTQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-oxo-2-[3-oxo-2-(propan-2-yl)-2,9-diazaspiro[5.5]undecan-9-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-(2-{2-isopropyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}-2-oxoethyl)-3H-pyrimidine-2,4-dione
• 别名: 1-[2-(2-isopropyl-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): -0.8553204
• LogD (pH = 7.4): -0.8572233
• Log P: -0.8552958
• 摩尔折射率: 94.8957 cm^3
• 极化性: 36.378063 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: -0.3
• LOG S: -2.9
• 极化表面积: 95.48 Å^2
• 可自由旋转的化学键: 3