2-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 791039
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1C(C(=O)O)CC2(C1)CCNCC2
• Canonical SMILES: OC(=O)C1CC2(CN1Cc1c(C)n(n(c1=O)c1ccccc1)C)CCNCC2
• InChI: InChI=1S/C21H28N4O3/c1-15-17(19(26)25(23(15)2)16-6-4-3-5-7-16)13-24-14-21(8-10-22-11-9-21)12-18(24)20(27)28/h3-7,18,22H,8-14H2,1-2H3,(H,27,28)
• InChIKey: PVKJEUHUZUHTGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 1.5444757
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.1839895
• LogD (pH = 7.4): -4.225851
• Log P: -2.1008945
• 摩尔折射率: 107.7462 cm^3
• 极化性: 41.42423 Å^3
• 极化表面积: 76.12 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.64
• LOG S: -4.62
• 极化表面积: 79.5 Å^2
• 可自由旋转的化学键: 4