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

• ChemBase编号: 561341
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=O)N1CCC2(CN(C(=O)CC2)CC2CC2)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)CC1CC1)Cn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C19H26N4O4/c24-15-4-8-22(18(27)20-15)12-17(26)21-9-6-19(7-10-21)5-3-16(25)23(13-19)11-14-1-2-14/h4,8,14H,1-3,5-7,9-13H2,(H,20,24,27)
• InChIKey: SKDYFNYJBLUICM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(cyclopropylmethyl)-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-(cyclopropylmethyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]-2-oxoethyl}-3H-pyrimidine-2,4-dione
• 别名: 1-{2-[2-(cyclopropylmethyl)-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): -0.8481263
• LogD (pH = 7.4): -0.850029
• Log P: -0.8481015
• 摩尔折射率: 97.6703 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: -0.28
• LOG S: -3.0
• 极化表面积: 95.48 Å^2
• 可自由旋转的化学键: 4