6-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 565120
• 分子式: C17H26N4O5
• 平均质量: 366.41214
• 单一同位素质量: 366.19031995
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: O=c1cc(C(=O)N2CCOCC(C2)(O)CN2CCCC2)n(c(=O)n1C)C
• InChI: InChI=1S/C17H26N4O5/c1-18-13(9-14(22)19(2)16(18)24)15(23)21-7-8-26-12-17(25,11-21)10-20-5-3-4-6-20/h9,25H,3-8,10-12H2,1-2H3
• InChIKey: LDQMDOSNWKLLKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1,3-dimethylpyrimidine-2,4-dione
• 别名: 6-{[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]carbonyl}-1,3-dimethylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 13.263957
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.896992
• LogD (pH = 7.4): -3.3632421
• Log P: -1.6405275
• 摩尔折射率: 95.1703 cm^3
• 极化性: 36.197414 Å^3
• 极化表面积: 93.63 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: 6
• 质子供体: 1
• Log P: -0.31
• LOG S: -2.47
• 极化表面积: 97.01 Å^2
• 可自由旋转的化学键: 3