2-(4-chloro-1H-pyrazole-3-carbonyl)-8-methyl-2,8-diazaspiro[4.5]decane

• ChemBase编号: 771093
• 分子式: C13H19ClN4O
• 平均质量: 282.76916
• 单一同位素质量: 282.12473893
• SMILES: c1(C(=O)N2CC3(CC2)CCN(CC3)C)c(c[nH]n1)Cl
• Canonical SMILES: CN1CCC2(CC1)CCN(C2)C(=O)c1n[nH]cc1Cl
• InChI: InChI=1S/C13H19ClN4O/c1-17-5-2-13(3-6-17)4-7-18(9-13)12(19)11-10(14)8-15-16-11/h8H,2-7,9H2,1H3,(H,15,16)
• InChIKey: IJDPHZXAYBDSDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-1H-pyrazole-3-carbonyl)-8-methyl-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 2-(4-chloro-1H-pyrazole-3-carbonyl)-8-methyl-2,8-diazaspiro[4.5]decane
• 别名: 2-[(4-chloro-1H-pyrazol-3-yl)carbonyl]-8-methyl-2,8-diazaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 10.164432
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3219657
• LogD (pH = 7.4): -0.819002
• Log P: 0.65275466
• 摩尔折射率: 75.9856 cm^3
• 极化性: 28.577705 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 0.8
• LOG S: -1.94
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 1