3-methoxy-1-{2-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-oxoethyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 464982
• 分子式: C16H20N2O4
• 平均质量: 304.341
• 单一同位素质量: 304.14230713
• SMILES: N1(C(=O)Cn2c(=O)c(ccc2)OC)C[C@H]2[C@@H](C1)[C@H]1O[C@@H]2CC1
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C16H20N2O4/c1-21-14-3-2-6-17(16(14)20)9-15(19)18-7-10-11(8-18)13-5-4-12(10)22-13/h2-3,6,10-13H,4-5,7-9H2,1H3/t10-,11+,12+,13-
• InChIKey: FYIWFQFKANTCEE-FNFFVJSTSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-1-{2-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-2-oxoethyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-methoxy-1-{2-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-2-oxoethyl}pyridin-2-one
• 别名: 3-methoxy-1-{2-[(1R*,2R*,6S*,7S*)-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-4-yl]-2-oxoethyl}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.284197
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.74253166
• LogD (pH = 7.4): -0.74253166
• Log P: -0.74253166
• 摩尔折射率: 80.8761 cm^3
• 极化性: 30.66315 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: -0.42
• LOG S: -2.37
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 3