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

• ChemBase编号: 338524
• 分子式: C20H26N2O5
• 平均质量: 374.43084
• 单一同位素质量: 374.18417194
• SMILES: c1(c2c(oc1C)CCCC2=O)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1c(C)oc2c1C(=O)CCC2
• InChI: InChI=1S/C20H26N2O5/c1-12-17(18-15(23)4-3-5-16(18)27-12)20(25)21-10-13-6-7-14(11-21)22(19(13)24)8-9-26-2/h13-14H,3-11H2,1-2H3/t13-,14+/m0/s1
• InChIKey: ZAVDAGBOSLGJBJ-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.103292
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.39371163
• LogD (pH = 7.4): 0.39371184
• Log P: 0.39371184
• 摩尔折射率: 99.4813 cm^3
• 极化性: 37.44184 Å^3
• 极化表面积: 80.06 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: 0.27
• LOG S: -3.47
• 极化表面积: 80.06 Å^2
• 可自由旋转的化学键: 4