8-(1,5-dimethyl-1H-indazole-3-carbonyl)-1-oxa-8-azaspiro[4.5]decane

• ChemBase编号: 371642
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(nn(c2c1cc(cc2)C)C)C(=O)N1CCC2(OCCC2)CC1
• Canonical SMILES: Cc1ccc2c(c1)c(nn2C)C(=O)N1CCC2(CC1)CCCO2
• InChI: InChI=1S/C18H23N3O2/c1-13-4-5-15-14(12-13)16(19-20(15)2)17(22)21-9-7-18(8-10-21)6-3-11-23-18/h4-5,12H,3,6-11H2,1-2H3
• InChIKey: MRKLARANWGZAHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1,5-dimethyl-1H-indazole-3-carbonyl)-1-oxa-8-azaspiro[4.5]decane
• IUPAC传统名: 8-(1,5-dimethylindazole-3-carbonyl)-1-oxa-8-azaspiro[4.5]decane
• 别名: 8-[(1,5-dimethyl-1H-indazol-3-yl)carbonyl]-1-oxa-8-azaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9079999
• LogD (pH = 7.4): 1.9080001
• Log P: 1.9080002
• 摩尔折射率: 100.7362 cm^3
• 极化性: 34.97433 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.02
• LOG S: -2.36
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 1