3-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-6-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 848238
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: c1(c(=O)n2c(nc1)cccc2C)C(=O)N1CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: O=C(c1cnc2n(c1=O)c(C)ccc2)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C20H26N4O4/c1-15-5-4-6-17-21-11-16(19(26)24(15)17)18(25)23-9-10-28-14-20(27,13-23)12-22-7-2-3-8-22/h4-6,11,27H,2-3,7-10,12-14H2,1H3
• InChIKey: GHWLTUVWCYJNCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-6-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 3-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
• 别名: 3-{[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]carbonyl}-6-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 13.264004
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.7892978
• LogD (pH = 7.4): -2.2555478
• Log P: -0.5328331
• 摩尔折射率: 106.9248 cm^3
• 极化性: 39.950268 Å^3
• 极化表面积: 85.68 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: 0.08
• LOG S: -2.9
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 3