1-{3-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 413154
• 分子式: C17H26N4O5
• 平均质量: 366.41214
• 单一同位素质量: 366.19031995
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: O=C(N1CCOCC(C1)(O)CN1CCCC1)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C17H26N4O5/c22-14-3-7-20(16(24)18-14)8-4-15(23)21-9-10-26-13-17(25,12-21)11-19-5-1-2-6-19/h3,7,25H,1-2,4-6,8-13H2,(H,18,22,24)
• InChIKey: YJYQDDKBTBPKPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.845853
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.019865
• LogD (pH = 7.4): -3.471865
• Log P: -2.1941137
• 摩尔折射率: 93.7523 cm^3
• 极化性: 36.197414 Å^3
• 极化表面积: 102.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.95
• LOG S: -1.14
• 极化表面积: 107.87 Å^2
• 可自由旋转的化学键: 5