9-[1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carbonyl]-6-oxa-9-azaspiro[4.5]decane

• ChemBase编号: 582338
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(nc2c(n1C)ccc(C(=O)N1CC3(OCC1)CCCC3)c2)N1CCOCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(n2C)N1CCOCC1)N1CCOC2(C1)CCCC2
• InChI: InChI=1S/C21H28N4O3/c1-23-18-5-4-16(14-17(18)22-20(23)24-8-11-27-12-9-24)19(26)25-10-13-28-21(15-25)6-2-3-7-21/h4-5,14H,2-3,6-13,15H2,1H3
• InChIKey: CEGWYSQEXWNMJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carbonyl]-6-oxa-9-azaspiro[4.5]decane
• IUPAC传统名: 9-[1-methyl-2-(morpholin-4-yl)-1,3-benzodiazole-5-carbonyl]-6-oxa-9-azaspiro[4.5]decane
• 别名: 9-{[1-methyl-2-(4-morpholinyl)-1H-benzimidazol-5-yl]carbonyl}-6-oxa-9-azaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.263433
• LogD (pH = 7.4): 2.4126232
• Log P: 2.414936
• 摩尔折射率: 107.0907 cm^3
• 极化性: 41.67231 Å^3
• 极化表面积: 59.83 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: 0
• Log P: 0.84
• LOG S: -2.72
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 2