(1S,6R)-9-[2-(4-methylphenoxymethyl)furan-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 461938
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: C(=O)(c1c(occ1)COc1ccc(cc1)C)N1[C@H]2CC(=O)NC[C@@H]1CC2
• Canonical SMILES: Cc1ccc(cc1)OCc1occc1C(=O)N1[C@@H]2CNC(=O)C[C@H]1CC2
• InChI: InChI=1S/C20H22N2O4/c1-13-2-6-16(7-3-13)26-12-18-17(8-9-25-18)20(24)22-14-4-5-15(22)11-21-19(23)10-14/h2-3,6-9,14-15H,4-5,10-12H2,1H3,(H,21,23)/t14-,15+/m1/s1
• InChIKey: RVYYTLYMPPEKQG-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-[2-(4-methylphenoxymethyl)furan-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-[2-(4-methylphenoxymethyl)furan-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-{2-[(4-methylphenoxy)methyl]-3-furoyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 13.445514
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8972442
• LogD (pH = 7.4): 1.897244
• Log P: 1.8972443
• 摩尔折射率: 95.853 cm^3
• 极化性: 36.575302 Å^3
• 极化表面积: 71.78 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: 1
• Log P: 1.88
• LOG S: -3.39
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 4