5-({3-[3-oxo-3-(pyrrolidin-1-yl)propyl]piperidin-1-yl}sulfonyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 717030
• 分子式: C16H24N4O5S
• 平均质量: 384.45056
• 单一同位素质量: 384.14674089
• SMILES: S(=O)(=O)(c1c(=O)[nH]c(=O)[nH]c1)N1CC(CCC(=O)N2CCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC1)CCC1CCCN(C1)S(=O)(=O)c1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C16H24N4O5S/c21-14(19-7-1-2-8-19)6-5-12-4-3-9-20(11-12)26(24,25)13-10-17-16(23)18-15(13)22/h10,12H,1-9,11H2,(H2,17,18,22,23)
• InChIKey: NSUJSOIJHVPDBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({3-[3-oxo-3-(pyrrolidin-1-yl)propyl]piperidin-1-yl}sulfonyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{3-[3-oxo-3-(pyrrolidin-1-yl)propyl]piperidin-1-ylsulfonyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{[3-(3-oxo-3-pyrrolidin-1-ylpropyl)piperidin-1-yl]sulfonyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.256903
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.91480106
• LogD (pH = 7.4): -0.92065305
• Log P: -0.9147256
• 摩尔折射率: 94.5447 cm^3
• 极化性: 36.881508 Å^3
• 极化表面积: 115.89 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: 5
• 质子供体: 2
• Log P: -0.76
• LOG S: -3.71
• 极化表面积: 123.41 Å^2
• 可自由旋转的化学键: 4