3-methoxy-1-{2-[(1R,5S,8S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-2-oxoethyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 623446
• 分子式: C16H22N2O4
• 平均质量: 306.35688
• 单一同位素质量: 306.15795719
• SMILES: N1(C(=O)Cn2c(=O)c(ccc2)OC)C[C@@H]2[C@@H]([C@H](C1)CC2)OC
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)C(=O)Cn1cccc(c1=O)OC
• InChI: InChI=1S/C16H22N2O4/c1-21-13-4-3-7-17(16(13)20)10-14(19)18-8-11-5-6-12(9-18)15(11)22-2/h3-4,7,11-12,15H,5-6,8-10H2,1-2H3/t11-,12+,15+
• InChIKey: GSFCUSAWVVJBLR-JYAVWHMHSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-1-{2-[(1R,5S,8S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-2-oxoethyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-methoxy-1-{2-[(1R,5S,8S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-2-oxoethyl}pyridin-2-one
• 别名: 3-methoxy-1-{2-[(8-syn)-8-methoxy-3-azabicyclo[3.2.1]oct-3-yl]-2-oxoethyl}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.284443
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.31895885
• LogD (pH = 7.4): -0.31895885
• Log P: -0.31895885
• 摩尔折射率: 82.8669 cm^3
• 极化性: 31.378376 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 0.25
• LOG S: -2.96
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4