8-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 791683
• 分子式: C19H21ClN4O3
• 平均质量: 388.84804
• 单一同位素质量: 388.13021823
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)Cl)CN1CCC2(C(C(=O)O)CC(=O)N2)CC1
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)Cc1c[nH]nc1c1ccc(cc1)Cl)C(=O)O
• InChI: InChI=1S/C19H21ClN4O3/c20-14-3-1-12(2-4-14)17-13(10-21-23-17)11-24-7-5-19(6-8-24)15(18(26)27)9-16(25)22-19/h1-4,10,15H,5-9,11H2,(H,21,23)(H,22,25)(H,26,27)
• InChIKey: AGKSQMAMGPNLHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8162684
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.3174231
• LogD (pH = 7.4): -1.3364116
• Log P: -1.3131303
• 摩尔折射率: 101.5535 cm^3
• 极化性: 40.16993 Å^3
• 极化表面积: 98.32 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: 3
• Log P: 0.84
• LOG S: -2.75
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 4