9-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 750471
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: c1(CC(=O)N2CCC3(C(=O)NCCN3)CC2)c([nH]nc1C)C
• Canonical SMILES: O=C(N1CCC2(CC1)NCCNC2=O)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C15H23N5O2/c1-10-12(11(2)19-18-10)9-13(21)20-7-3-15(4-8-20)14(22)16-5-6-17-15/h17H,3-9H2,1-2H3,(H,16,22)(H,18,19)
• InChIKey: PFTHANFNLWJQOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.602345
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.2133744
• LogD (pH = 7.4): -1.7290268
• Log P: -1.5183837
• 摩尔折射率: 83.4405 cm^3
• 极化性: 31.59847 Å^3
• 极化表面积: 90.12 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: 3
• Log P: -0.85
• LOG S: -2.01
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 2