2-{[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}-3,5-dimethyl-1,4-dihydropyridin-4-one

• ChemBase编号: 574725
• 分子式: C18H29N3O3
• 平均质量: 335.44116
• 单一同位素质量: 335.2208918
• SMILES: c1(c([nH]cc(c1=O)C)CN1CC(CN2CCCC2)(O)COCC1)C
• Canonical SMILES: O=c1c(C)c[nH]c(c1C)CN1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C18H29N3O3/c1-14-9-19-16(15(2)17(14)22)10-21-7-8-24-13-18(23,12-21)11-20-5-3-4-6-20/h9,23H,3-8,10-13H2,1-2H3,(H,19,22)
• InChIKey: XAOBQKQFVRFAMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}-3,5-dimethyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-{[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}-3,5-dimethyl-1H-pyridin-4-one
• 别名: 2-{[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}-3,5-dimethylpyridin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 13.176031
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.9183302
• LogD (pH = 7.4): -1.19403
• Log P: 0.4281372
• 摩尔折射率: 95.9069 cm^3
• 极化性: 36.79023 Å^3
• 极化表面积: 65.04 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: 2.04
• LOG S: 0.27
• 极化表面积: 68.8 Å^2
• 可自由旋转的化学键: 4