5-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1-methyl-1H-1,3-benzodiazole

• ChemBase编号: 541614
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: N1(C(=O)c2cc3ncn(c3cc2)C)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)ncn2C)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C21H28N4O/c1-23-14-22-19-9-17(6-8-20(19)23)21(26)25-12-16-5-7-18(13-25)24(11-16)10-15-3-2-4-15/h6,8-9,14-16,18H,2-5,7,10-13H2,1H3/t16-,18-/m1/s1
• InChIKey: ROSYKXFGEFNHQH-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 5-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1-methyl-1,3-benzodiazole
• 别名: 5-{[(1R*,5R*)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-1-methyl-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.92416143
• LogD (pH = 7.4): 0.6260175
• Log P: 2.4235241
• 摩尔折射率: 103.1515 cm^3
• 极化性: 40.68945 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 1.83
• LOG S: -3.33
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3