5-({6-oxo-7-propyl-2,7-diazaspiro[4.5]decan-2-yl}sulfonyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 629000
• 分子式: C15H22N4O5S
• 平均质量: 370.42398
• 单一同位素质量: 370.13109082
• SMILES: S(=O)(=O)(c1c(=O)[nH]c(=O)[nH]c1)N1CC2(C(=O)N(CCC2)CCC)CC1
• Canonical SMILES: CCCN1CCCC2(C1=O)CCN(C2)S(=O)(=O)c1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C15H22N4O5S/c1-2-6-18-7-3-4-15(13(18)21)5-8-19(10-15)25(23,24)11-9-16-14(22)17-12(11)20/h9H,2-8,10H2,1H3,(H2,16,17,20,22)
• InChIKey: VHIXMJVDEHRPFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({6-oxo-7-propyl-2,7-diazaspiro[4.5]decan-2-yl}sulfonyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{6-oxo-7-propyl-2,7-diazaspiro[4.5]decan-2-ylsulfonyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-[(6-oxo-7-propyl-2,7-diazaspiro[4.5]dec-2-yl)sulfonyl]pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.256895
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9140035
• LogD (pH = 7.4): -0.91985524
• Log P: -0.91392773
• 摩尔折射率: 89.7926 cm^3
• 极化性: 35.059933 Å^3
• 极化表面积: 115.89 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: 5
• 质子供体: 2
• Log P: -0.7
• LOG S: -3.66
• 极化表面积: 123.41 Å^2
• 可自由旋转的化学键: 3