N-{3-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]phenyl}pentanamide

• ChemBase编号: 550985
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: N1(C(=O)c2cc(NC(=O)CCCC)ccc2)[C@H]2CC(=O)NC[C@@H]1CC2
• Canonical SMILES: CCCCC(=O)Nc1cccc(c1)C(=O)N1[C@@H]2CNC(=O)C[C@H]1CC2
• InChI: InChI=1S/C19H25N3O3/c1-2-3-7-17(23)21-14-6-4-5-13(10-14)19(25)22-15-8-9-16(22)12-20-18(24)11-15/h4-6,10,15-16H,2-3,7-9,11-12H2,1H3,(H,20,24)(H,21,23)/t15-,16+/m1/s1
• InChIKey: WWCZSTXWGPZIBA-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]phenyl}pentanamide
• IUPAC传统名: N-{3-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]phenyl}pentanamide
• 别名: N-(3-{[(1S*,6R*)-4-oxo-3,9-diazabicyclo[4.2.1]non-9-yl]carbonyl}phenyl)pentanamide

理论计算性质

JChem

• Acid pKa: 13.567167
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5841578
• LogD (pH = 7.4): 1.5841577
• Log P: 1.584158
• 摩尔折射率: 96.037 cm^3
• 极化性: 36.22551 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.59
• LOG S: -3.06
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5