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

• ChemBase编号: 851688
• 分子式: C16H22N4O5S
• 平均质量: 382.43468
• 单一同位素质量: 382.13109082
• SMILES: S(=O)(=O)(c1c(=O)[nH]c(=O)[nH]c1)N1CC2(C(=O)N(CC3CC3)CCC2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)S(=O)(=O)c1c[nH]c(=O)[nH]c1=O)CC1CC1
• InChI: InChI=1S/C16H22N4O5S/c21-13-12(8-17-15(23)18-13)26(24,25)20-7-5-16(10-20)4-1-6-19(14(16)22)9-11-2-3-11/h8,11H,1-7,9-10H2,(H2,17,18,21,23)
• InChIKey: MZWGZGWFMHDBOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]sulfonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-[7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-ylsulfonyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{[7-(cyclopropylmethyl)-6-oxo-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): -1.0127572
• LogD (pH = 7.4): -1.0186083
• Log P: -1.0126808
• 摩尔折射率: 92.462 cm^3
• 极化性: 36.17581 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: -0.86
• LOG S: -3.62
• 极化表面积: 123.41 Å^2
• 可自由旋转的化学键: 3