(1S,5R)-6-(cyclobutylmethyl)-3-(2,5-dimethylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 751811
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3c(ccc(c3)C)C)C[C@H]1CC2)CC1CCC1
• Canonical SMILES: Cc1ccc(c(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1)C
• InChI: InChI=1S/C21H28N2O2/c1-14-6-7-15(2)19(10-14)21(25)22-12-17-8-9-18(13-22)23(20(17)24)11-16-4-3-5-16/h6-7,10,16-18H,3-5,8-9,11-13H2,1-2H3/t17-,18+/m0/s1
• InChIKey: FFQTVMSWYHJPRK-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-(2,5-dimethylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-(2,5-dimethylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-(2,5-dimethylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.280896
• LogD (pH = 7.4): 3.2808967
• Log P: 3.2808967
• 摩尔折射率: 99.0999 cm^3
• 极化性: 37.809036 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.53
• LOG S: -3.84
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3