(1S,5R)-3-(3-acetylbenzoyl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 557698
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3cc(C(=O)C)ccc3)C[C@H]1CC2)CC1CCC1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1)c1cccc(c1)C(=O)C
• InChI: InChI=1S/C21H26N2O3/c1-14(24)16-6-3-7-17(10-16)20(25)22-12-18-8-9-19(13-22)23(21(18)26)11-15-4-2-5-15/h3,6-7,10,15,18-19H,2,4-5,8-9,11-13H2,1H3/t18-,19+/m0/s1
• InChIKey: DUAZEIMLDQONCA-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(3-acetylbenzoyl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(3-acetylbenzoyl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(3-acetylbenzoyl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 15.883316
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8117007
• LogD (pH = 7.4): 1.8117014
• Log P: 1.8117014
• 摩尔折射率: 99.4203 cm^3
• 极化性: 38.023487 Å^3
• 极化表面积: 57.69 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: 0
• Log P: 1.33
• LOG S: -2.92
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4