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

• ChemBase编号: 591137
• 分子式: C14H21N5O2
• 平均质量: 291.34884
• 单一同位素质量: 291.16952494
• SMILES: c1(C(=O)N2CCC3(C(=O)NCCN3C)CC2)[nH]nc(c1)C
• Canonical SMILES: CN1CCNC(=O)C21CCN(CC2)C(=O)c1[nH]nc(c1)C
• InChI: InChI=1S/C14H21N5O2/c1-10-9-11(17-16-10)12(20)19-6-3-14(4-7-19)13(21)15-5-8-18(14)2/h9H,3-8H2,1-2H3,(H,15,21)(H,16,17)
• InChIKey: PJTDAIZQFVFMFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-9-(3-methyl-1H-pyrazole-5-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 1-methyl-9-(5-methyl-2H-pyrazole-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 1-methyl-9-[(3-methyl-1H-pyrazol-5-yl)carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 9.84794
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6633906
• LogD (pH = 7.4): -1.4837017
• Log P: -1.3950614
• 摩尔折射率: 79.4116 cm^3
• 极化性: 29.642864 Å^3
• 极化表面积: 81.33 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: 2
• Log P: -2.12
• LOG S: -0.82
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 1