5-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole

• ChemBase编号: 439832
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(nc2c(n1C)ccc(C(=O)N1[C@@H]3CC[C@H]1CNCC3)c2)N1CCOCC1
• Canonical SMILES: O=C(N1[C@H]2CCNC[C@@H]1CC2)c1ccc2c(c1)nc(n2C)N1CCOCC1
• InChI: InChI=1S/C20H27N5O2/c1-23-18-5-2-14(12-17(18)22-20(23)24-8-10-27-11-9-24)19(26)25-15-3-4-16(25)13-21-7-6-15/h2,5,12,15-16,21H,3-4,6-11,13H2,1H3/t15-,16+/m1/s1
• InChIKey: PZFVPYUXMGVWMU-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 5-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-1-methyl-2-(morpholin-4-yl)-1,3-benzodiazole
• 别名: 5-[(1S*,6R*)-3,9-diazabicyclo[4.2.1]non-9-ylcarbonyl]-1-methyl-2-(4-morpholinyl)-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6734946
• LogD (pH = 7.4): 0.07245344
• Log P: 1.404329
• 摩尔折射率: 104.2156 cm^3
• 极化性: 40.660862 Å^3
• 极化表面积: 62.63 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: 4
• 质子供体: 1
• Log P: 0.14
• LOG S: -3.32
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 2