(1S,5R)-N-(4-acetylphenyl)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 736416
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Nc3ccc(C(=O)C)cc3)C[C@H]1CC2)CC1CC1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1)Nc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C20H25N3O3/c1-13(24)15-4-7-17(8-5-15)21-20(26)22-11-16-6-9-18(12-22)23(19(16)25)10-14-2-3-14/h4-5,7-8,14,16,18H,2-3,6,9-12H2,1H3,(H,21,26)/t16-,18+/m0/s1
• InChIKey: UWFHNEZZVWYRPE-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N-(4-acetylphenyl)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1S,5R)-N-(4-acetylphenyl)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1S*,5R*)-N-(4-acetylphenyl)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.854707
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4206567
• LogD (pH = 7.4): 1.4206558
• Log P: 1.4206573
• 摩尔折射率: 99.2806 cm^3
• 极化性: 37.533504 Å^3
• 极化表面积: 69.72 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: 1.4
• LOG S: -2.99
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4