9-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-3,9-diazaspiro[5.6]dodecane

• ChemBase编号: 541564
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)N1CCC2(CCC1)CCNCC2
• Canonical SMILES: O=C(c1[nH]nc(c1)C1CC1)N1CCCC2(CC1)CCNCC2
• InChI: InChI=1S/C17H26N4O/c22-16(15-12-14(19-20-15)13-2-3-13)21-10-1-4-17(7-11-21)5-8-18-9-6-17/h12-13,18H,1-11H2,(H,19,20)
• InChIKey: QGYRJZZLVZJFBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-3,9-diazaspiro[5.6]dodecane
• IUPAC传统名: 9-(5-cyclopropyl-2H-pyrazole-3-carbonyl)-3,9-diazaspiro[5.6]dodecane
• 别名: 9-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-3,9-diazaspiro[5.6]dodecane

理论计算性质

JChem

• Acid pKa: 9.598348
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.0815713
• LogD (pH = 7.4): -1.5893295
• Log P: 0.22009043
• 摩尔折射率: 87.4823 cm^3
• 极化性: 33.178722 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 0.58
• LOG S: -1.9
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 2