8-(5-amino-4-chloro-1H-pyrazole-3-carbonyl)-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 443715
• 分子式: C13H17ClN6O3
• 平均质量: 340.76548
• 单一同位素质量: 340.10506611
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C(=O)c1c(c([nH]n1)N)Cl)CC2)C)C
• Canonical SMILES: CN1C(=O)N(C(=O)C21CCN(CC2)C(=O)c1n[nH]c(c1Cl)N)C
• InChI: InChI=1S/C13H17ClN6O3/c1-18-11(22)13(19(2)12(18)23)3-5-20(6-4-13)10(21)8-7(14)9(15)17-16-8/h3-6H2,1-2H3,(H3,15,16,17)
• InChIKey: RIWGVDKUJJXTRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-amino-4-chloro-1H-pyrazole-3-carbonyl)-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(5-amino-4-chloro-1H-pyrazole-3-carbonyl)-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[(5-amino-4-chloro-1H-pyrazol-3-yl)carbonyl]-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.300374
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1124184
• LogD (pH = 7.4): -1.112935
• Log P: -1.1124022
• 摩尔折射率: 83.346 cm^3
• 极化性: 30.82056 Å^3
• 极化表面积: 115.63 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: -0.94
• LOG S: -2.19
• 极化表面积: 115.63 Å^2
• 可自由旋转的化学键: 1