7-[(1-ethyl-1H-indazol-3-yl)methyl]-2-oxa-7-azaspiro[4.5]decan-8-one

• ChemBase编号: 786402
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(nn(c2c1cccc2)CC)CN1C(=O)CCC2(C1)COCC2
• Canonical SMILES: CCn1nc(c2c1cccc2)CN1CC2(COCC2)CCC1=O
• InChI: InChI=1S/C18H23N3O2/c1-2-21-16-6-4-3-5-14(16)15(19-21)11-20-12-18(8-7-17(20)22)9-10-23-13-18/h3-6H,2,7-13H2,1H3
• InChIKey: ZVCYOMHYQIUVRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(1-ethyl-1H-indazol-3-yl)methyl]-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC传统名: 7-[(1-ethylindazol-3-yl)methyl]-2-oxa-7-azaspiro[4.5]decan-8-one
• 别名: 7-[(1-ethyl-1H-indazol-3-yl)methyl]-2-oxa-7-azaspiro[4.5]decan-8-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3299184
• LogD (pH = 7.4): 1.3299224
• Log P: 1.3299224
• 摩尔折射率: 99.4897 cm^3
• 极化性: 35.255913 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 1.71
• LOG S: -3.51
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3