(1R,5S)-N-{4-[(furan-2-ylmethyl)sulfanyl]phenyl}-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 620303
• 分子式: C20H23N3O3S
• 平均质量: 385.47992
• 单一同位素质量: 385.14601261
• SMILES: C1(=O)N([C@@H]2CN(C(=O)Nc3ccc(SCc4occc4)cc3)C[C@H]1CC2)C
• Canonical SMILES: CN1[C@H]2CC[C@@H](C1=O)CN(C2)C(=O)Nc1ccc(cc1)SCc1ccco1
• InChI: InChI=1S/C20H23N3O3S/c1-22-16-7-4-14(19(22)24)11-23(12-16)20(25)21-15-5-8-18(9-6-15)27-13-17-3-2-10-26-17/h2-3,5-6,8-10,14,16H,4,7,11-13H2,1H3,(H,21,25)/t14-,16+/m1/s1
• InChIKey: HUYHCFXLXHCZNB-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-N-{4-[(furan-2-ylmethyl)sulfanyl]phenyl}-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5S)-N-{4-[(furan-2-ylmethyl)sulfanyl]phenyl}-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5S*)-N-{4-[(2-furylmethyl)thio]phenyl}-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.416476
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.235684
• LogD (pH = 7.4): 2.2356837
• Log P: 2.235684
• 摩尔折射率: 106.9014 cm^3
• 极化性: 40.344658 Å^3
• 极化表面积: 65.79 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: 3
• 质子供体: 1
• Log P: 1.26
• LOG S: -3.09
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 4