2-{1-[1-(pyrrolidin-1-yl)cyclohexanecarbonyl]azetidin-3-yl}-1H-1,3-benzodiazole

• ChemBase编号: 390590
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: N1(C(=O)C2(N3CCCC3)CCCCC2)CC(c2nc3c([nH]2)cccc3)C1
• Canonical SMILES: O=C(C1(CCCCC1)N1CCCC1)N1CC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H28N4O/c26-20(21(10-4-1-5-11-21)25-12-6-7-13-25)24-14-16(15-24)19-22-17-8-2-3-9-18(17)23-19/h2-3,8-9,16H,1,4-7,10-15H2,(H,22,23)
• InChIKey: AQCRKDCMFHRMAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[1-(pyrrolidin-1-yl)cyclohexanecarbonyl]azetidin-3-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-{1-[1-(pyrrolidin-1-yl)cyclohexanecarbonyl]azetidin-3-yl}-1H-1,3-benzodiazole
• 别名: 2-{1-[(1-pyrrolidin-1-ylcyclohexyl)carbonyl]azetidin-3-yl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.699273
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.62333995
• LogD (pH = 7.4): 0.933143
• Log P: 2.84348
• 摩尔折射率: 101.9207 cm^3
• 极化性: 40.989918 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 2.93
• LOG S: -4.27
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3