7-[(2-methyl-1H-1,3-benzodiazol-6-yl)methyl]-2-oxa-7-azaspiro[4.5]decan-8-one

• ChemBase编号: 512830
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: N1(C(=O)CCC2(C1)COCC2)Cc1cc2[nH]c(nc2cc1)C
• Canonical SMILES: O=C1CCC2(CN1Cc1ccc3c(c1)[nH]c(n3)C)COCC2
• InChI: InChI=1S/C17H21N3O2/c1-12-18-14-3-2-13(8-15(14)19-12)9-20-10-17(5-4-16(20)21)6-7-22-11-17/h2-3,8H,4-7,9-11H2,1H3,(H,18,19)
• InChIKey: YUIQRTJJOWHXHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2-methyl-1H-1,3-benzodiazol-6-yl)methyl]-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC传统名: 7-[(2-methyl-3H-1,3-benzodiazol-5-yl)methyl]-2-oxa-7-azaspiro[4.5]decan-8-one
• 别名: 7-[(2-methyl-1H-benzimidazol-6-yl)methyl]-2-oxa-7-azaspiro[4.5]decan-8-one

理论计算性质

JChem

• Acid pKa: 12.61016
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.07557873
• LogD (pH = 7.4): 0.8216608
• Log P: 0.8542276
• 摩尔折射率: 83.3834 cm^3
• 极化性: 33.416832 Å^3
• 极化表面积: 58.22 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: 1
• Log P: 0.83
• LOG S: -2.98
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 2