5-[(1R,5S)-6-azabicyclo[3.2.1]octane-6-carbonyl]-1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole

• ChemBase编号: 731448
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(nc2c(n1C)ccc(C(=O)N1[C@@H]3C[C@H](C1)CCC3)c2)N1CCOCC1
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H]1CCC2)c1ccc2c(c1)nc(n2C)N1CCOCC1
• InChI: InChI=1S/C20H26N4O2/c1-22-18-6-5-15(19(25)24-13-14-3-2-4-16(24)11-14)12-17(18)21-20(22)23-7-9-26-10-8-23/h5-6,12,14,16H,2-4,7-11,13H2,1H3/t14-,16+/m1/s1
• InChIKey: KQULCRPASXBXJT-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1R,5S)-6-azabicyclo[3.2.1]octane-6-carbonyl]-1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 5-[(1R,5S)-6-azabicyclo[3.2.1]octane-6-carbonyl]-1-methyl-2-(morpholin-4-yl)-1,3-benzodiazole
• 别名: 5-[(1R*,5S*)-6-azabicyclo[3.2.1]oct-6-ylcarbonyl]-1-methyl-2-(4-morpholinyl)-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4494169
• LogD (pH = 7.4): 2.5987914
• Log P: 2.6011076
• 摩尔折射率: 100.8666 cm^3
• 极化性: 39.133495 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.29
• LOG S: -2.89
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 2