3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)-1-{1-oxa-8-azaspiro[4.5]decan-8-yl}propan-1-one

• ChemBase编号: 391363
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: n1c2c([nH]c1CCC(=O)N1CCC3(OCCC3)CC1)ccc(c2C)C
• Canonical SMILES: O=C(N1CCC2(CC1)CCCO2)CCc1nc2c([nH]1)ccc(c2C)C
• InChI: InChI=1S/C20H27N3O2/c1-14-4-5-16-19(15(14)2)22-17(21-16)6-7-18(24)23-11-9-20(10-12-23)8-3-13-25-20/h4-5H,3,6-13H2,1-2H3,(H,21,22)
• InChIKey: WOFHHTJUUYFJBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)-1-{1-oxa-8-azaspiro[4.5]decan-8-yl}propan-1-one
• IUPAC传统名: 3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)-1-{1-oxa-8-azaspiro[4.5]decan-8-yl}propan-1-one
• 别名: 8-[3-(4,5-dimethyl-1H-benzimidazol-2-yl)propanoyl]-1-oxa-8-azaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 12.600058
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5078511
• LogD (pH = 7.4): 2.143585
• Log P: 2.165436
• 摩尔折射率: 97.9066 cm^3
• 极化性: 38.871674 Å^3
• 极化表面积: 58.22 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: 2.85
• LOG S: -4.12
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3