9-ethyl-4-(1H-indazole-3-carbonyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 572827
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1CC2(N(CC1)C)CCN(C(=O)CC2)CC
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)C(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C20H27N5O2/c1-3-24-11-10-20(9-8-17(24)26)14-25(13-12-23(20)2)19(27)18-15-6-4-5-7-16(15)21-22-18/h4-7H,3,8-14H2,1-2H3,(H,21,22)
• InChIKey: UUENHJNIBLAHHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-ethyl-4-(1H-indazole-3-carbonyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-ethyl-4-(1H-indazole-3-carbonyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-ethyl-4-(1H-indazol-3-ylcarbonyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 10.196604
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3795042
• LogD (pH = 7.4): 0.2916472
• Log P: 0.7001153
• 摩尔折射率: 104.9824 cm^3
• 极化性: 40.860027 Å^3
• 极化表面积: 72.54 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: 4
• 质子供体: 1
• Log P: 0.64
• LOG S: -2.44
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 2