(1S,5R)-6-(2-methoxyethyl)-3-(4-oxo-4H-chromene-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 634840
• 分子式: C20H22N2O5
• 平均质量: 370.39908
• 单一同位素质量: 370.15287181
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)CCOC)cc(=O)c2c(o1)cccc2
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1cc(=O)c2c(o1)cccc2
• InChI: InChI=1S/C20H22N2O5/c1-26-9-8-22-14-7-6-13(19(22)24)11-21(12-14)20(25)18-10-16(23)15-4-2-3-5-17(15)27-18/h2-5,10,13-14H,6-9,11-12H2,1H3/t13-,14+/m0/s1
• InChIKey: AKELIVYNNDITRR-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxyethyl)-3-(4-oxo-4H-chromene-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(2-methoxyethyl)-3-(4-oxochromene-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(2-methoxyethyl)-3-[(4-oxo-4H-chromen-2-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 14.102517
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.64821047
• LogD (pH = 7.4): 0.64821076
• Log P: 0.6482108
• 摩尔折射率: 98.7972 cm^3
• 极化性: 37.57164 Å^3
• 极化表面积: 76.15 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: 0
• Log P: 0.02
• LOG S: -3.23
• 极化表面积: 80.06 Å^2
• 可自由旋转的化学键: 4