(1S,5R)-3-[2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)acetyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 493412
• 分子式: C18H25N3O5
• 平均质量: 363.4082
• 单一同位素质量: 363.17942092
• SMILES: C1(=O)N([C@H]2CN(C(=O)Cn3c(=O)c(ccc3)OC)C[C@@H]1CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Cn1cccc(c1=O)OC
• InChI: InChI=1S/C18H25N3O5/c1-25-9-8-21-14-6-5-13(17(21)23)10-20(11-14)16(22)12-19-7-3-4-15(26-2)18(19)24/h3-4,7,13-14H,5-6,8-12H2,1-2H3/t13-,14+/m0/s1
• InChIKey: DHXLDXFOEYYSBT-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)acetyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(3-methoxy-2-oxopyridin-1-yl)acetyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(2-methoxyethyl)-3-[(3-methoxy-2-oxopyridin-1(2H)-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 16.268509
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0643721
• LogD (pH = 7.4): -1.064372
• Log P: -1.064372
• 摩尔折射率: 95.949 cm^3
• 极化性: 36.31573 Å^3
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.64
• LOG S: -2.61
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 6