2-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 659224
• 分子式: C16H25ClN4O2
• 平均质量: 340.8483
• 单一同位素质量: 340.16660374
• SMILES: c1(c(n(nc1CC)C)Cl)CN1C(C(=O)O)CC2(C1)CCNCC2
• Canonical SMILES: CCc1nn(c(c1CN1CC2(CC1C(=O)O)CCNCC2)Cl)C
• InChI: InChI=1S/C16H25ClN4O2/c1-3-12-11(14(17)20(2)19-12)9-21-10-16(4-6-18-7-5-16)8-13(21)15(22)23/h13,18H,3-10H2,1-2H3,(H,22,23)
• InChIKey: AGQNLTVQJSLTRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.0589011
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.4515557
• LogD (pH = 7.4): -2.836084
• Log P: -1.4578263
• 摩尔折射率: 100.9992 cm^3
• 极化性: 34.968246 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.15
• LOG S: -4.74
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4