8-(1,5-dimethyl-1H-indazole-3-carbonyl)-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 484285
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(nn(c2c1cc(cc2)C)C)C(=O)N1CC2(CN(C(=O)CC2)CC)CCC1
• Canonical SMILES: CCN1CC2(CCCN(C2)C(=O)c2nn(c3c2cc(C)cc3)C)CCC1=O
• InChI: InChI=1S/C21H28N4O2/c1-4-24-13-21(10-8-18(24)26)9-5-11-25(14-21)20(27)19-16-12-15(2)6-7-17(16)23(3)22-19/h6-7,12H,4-5,8-11,13-14H2,1-3H3
• InChIKey: LNZIZZLAPCMGHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1,5-dimethyl-1H-indazole-3-carbonyl)-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(1,5-dimethylindazole-3-carbonyl)-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(1,5-dimethyl-1H-indazol-3-yl)carbonyl]-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0145063
• LogD (pH = 7.4): 2.0145066
• Log P: 2.0145066
• 摩尔折射率: 116.5868 cm^3
• 极化性: 41.015553 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 1.27
• LOG S: -2.97
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2