8-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 706853
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C(=O)c1n[nH]c3c1CCC3)CC2)C)C
• Canonical SMILES: O=C1N(C)C(=O)C2(N1C)CCN(CC2)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C16H21N5O3/c1-19-14(23)16(20(2)15(19)24)6-8-21(9-7-16)13(22)12-10-4-3-5-11(10)17-18-12/h3-9H2,1-2H3,(H,17,18)
• InChIKey: MKPPXEKUENTGMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1,3-dimethyl-8-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 13.947463
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.20503671
• LogD (pH = 7.4): -0.20503293
• Log P: -0.20503277
• 摩尔折射率: 87.5002 cm^3
• 极化性: 32.27276 Å^3
• 极化表面积: 89.61 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: 1
• Log P: -1.35
• LOG S: -1.77
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 1