9-(5-methyl-1H-indazole-3-carbonyl)-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 625758
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(n[nH]c2c1cc(cc2)C)C(=O)N1CCC2(CN(C(=O)CC2)CC=C)CC1
• Canonical SMILES: C=CCN1CC2(CCN(CC2)C(=O)c2n[nH]c3c2cc(C)cc3)CCC1=O
• InChI: InChI=1S/C21H26N4O2/c1-3-10-25-14-21(7-6-18(25)26)8-11-24(12-9-21)20(27)19-16-13-15(2)4-5-17(16)22-23-19/h3-5,13H,1,6-12,14H2,2H3,(H,22,23)
• InChIKey: PQNNOQQDLAVXPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(5-methyl-1H-indazole-3-carbonyl)-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(5-methyl-1H-indazole-3-carbonyl)-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-allyl-9-[(5-methyl-1H-indazol-3-yl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 10.389438
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.109359
• LogD (pH = 7.4): 2.108931
• Log P: 2.109365
• 摩尔折射率: 105.9389 cm^3
• 极化性: 40.855343 Å^3
• 极化表面积: 69.3 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: 1
• Log P: 1.32
• LOG S: -3.0
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3