5-{2-[2-(3-methoxypropyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 678796
• 分子式: C18H26N4O5
• 平均质量: 378.42284
• 单一同位素质量: 378.19031995
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N1CCC2(CN(C(=O)C2)CCCOC)CC1
• Canonical SMILES: COCCCN1CC2(CC1=O)CCN(CC2)C(=O)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C18H26N4O5/c1-27-8-2-5-22-12-18(10-15(22)24)3-6-21(7-4-18)14(23)9-13-11-19-17(26)20-16(13)25/h11H,2-10,12H2,1H3,(H2,19,20,25,26)
• InChIKey: QOVNSNIKIQOQOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[2-(3-methoxypropyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-[2-(3-methoxypropyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]-2-oxoethyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{2-[2-(3-methoxypropyl)-3-oxo-2,8-diazaspiro[4.5]dec-8-yl]-2-oxoethyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.673494
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2420745
• LogD (pH = 7.4): -2.2443264
• Log P: -2.2420452
• 摩尔折射率: 96.6784 cm^3
• 极化性: 37.116245 Å^3
• 极化表面积: 108.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.43
• LOG S: -2.9
• 极化表面积: 115.57 Å^2
• 可自由旋转的化学键: 6