3-(1,5-dimethyl-1H-indazole-3-carbonyl)-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase编号: 710370
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(nn(c2c1cc(cc2)C)C)C(=O)N1CCC2(CC1)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CCN(CC2)C(=O)c1nn(c2c1cc(C)cc2)C
• InChI: InChI=1S/C20H26N4O2/c1-14-3-4-16-15(13-14)18(22-23(16)2)19(26)24-11-8-20(9-12-24)6-5-17(25)21-10-7-20/h3-4,13H,5-12H2,1-2H3,(H,21,25)
• InChIKey: QVLUDUQYEIVTFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,5-dimethyl-1H-indazole-3-carbonyl)-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 3-(1,5-dimethylindazole-3-carbonyl)-3,9-diazaspiro[5.6]dodecan-10-one
• 别名: 3-[(1,5-dimethyl-1H-indazol-3-yl)carbonyl]-3,9-diazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.307624
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.566776
• LogD (pH = 7.4): 1.5667763
• Log P: 1.5667764
• 摩尔折射率: 111.8505 cm^3
• 极化性: 39.173874 Å^3
• 极化表面积: 67.23 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: 1
• Log P: -0.22
• LOG S: -2.91
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 1