(1S,5R)-3-cyclobutanecarbonyl-N-[4-(propan-2-yl)phenyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase编号: 579515
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2N(C(=O)Nc3ccc(cc3)C(C)C)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C22H31N3O2/c1-15(2)17-7-9-19(10-8-17)23-22(27)25-13-16-6-11-20(25)14-24(12-16)21(26)18-4-3-5-18/h7-10,15-16,18,20H,3-6,11-14H2,1-2H3,(H,23,27)/t16-,20+/m0/s1
• InChIKey: GWTRLEHSVHEMDZ-OXJNMPFZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-cyclobutanecarbonyl-N-[4-(propan-2-yl)phenyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC传统名: (1S,5R)-3-cyclobutanecarbonyl-N-(4-isopropylphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• 别名: (1S*,5R*)-3-(cyclobutylcarbonyl)-N-(4-isopropylphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.696448
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4382355
• LogD (pH = 7.4): 3.4382367
• Log P: 3.438237
• 摩尔折射率: 107.7248 cm^3
• 极化性: 41.067726 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 3.28
• LOG S: -4.69
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3