9-(5-methyl-1H-indazole-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 722264
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1(n[nH]c2c1cc(cc2)C)C(=O)N1CCC2(C(=O)NCCN2)CC1
• Canonical SMILES: O=C(c1n[nH]c2c1cc(C)cc2)N1CCC2(CC1)NCCNC2=O
• InChI: InChI=1S/C17H21N5O2/c1-11-2-3-13-12(10-11)14(21-20-13)15(23)22-8-4-17(5-9-22)16(24)18-6-7-19-17/h2-3,10,19H,4-9H2,1H3,(H,18,24)(H,20,21)
• InChIKey: NRPMIHZGXQFQQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(5-methyl-1H-indazole-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 9-(5-methyl-1H-indazole-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-[(5-methyl-1H-indazol-3-yl)carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 10.38945
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.6032323
• LogD (pH = 7.4): -0.12232592
• Log P: 0.08866899
• 摩尔折射率: 90.6448 cm^3
• 极化性: 35.259716 Å^3
• 极化表面积: 90.12 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: 4
• 质子供体: 3
• Log P: -1.01
• LOG S: -2.04
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 1