N-{3-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl}-4-methylbenzamide

• ChemBase编号: 767799
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: N1(C(=O)CCNC(=O)c2ccc(cc2)C)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: Cc1ccc(cc1)C(=O)NCCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C23H33N3O2/c1-17-5-8-20(9-6-17)23(28)24-12-11-22(27)26-15-19-7-10-21(16-26)25(14-19)13-18-3-2-4-18/h5-6,8-9,18-19,21H,2-4,7,10-16H2,1H3,(H,24,28)/t19-,21-/m1/s1
• InChIKey: ZTVJKXRTHNSWJU-TZIWHRDSSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl}-4-methylbenzamide
• IUPAC传统名: N-{3-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl}-4-methylbenzamide
• 别名: N-{3-[(1R*,5R*)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-3-oxopropyl}-4-methylbenzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.237201
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.81033105
• LogD (pH = 7.4): 0.5204402
• Log P: 2.5587409
• 摩尔折射率: 111.8884 cm^3
• 极化性: 43.096134 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.3
• LOG S: -4.81
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6