7-[5-(4-chlorophenyl)-4-methyl-1H-pyrazole-3-carbonyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 314060
• 分子式: C18H19ClN4O3
• 平均质量: 374.82146
• 单一同位素质量: 374.11456817
• SMILES: c1(c(c([nH]n1)c1ccc(cc1)Cl)C)C(=O)N1CC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)C(=O)c1n[nH]c(c1C)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H19ClN4O3/c1-11-14(12-3-5-13(19)6-4-12)21-22-15(11)16(24)23-8-2-7-18(10-23)9-20-17(25)26-18/h3-6H,2,7-10H2,1H3,(H,20,25)(H,21,22)
• InChIKey: JILSIFMKKRIFLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[5-(4-chlorophenyl)-4-methyl-1H-pyrazole-3-carbonyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-[5-(4-chlorophenyl)-4-methyl-1H-pyrazole-3-carbonyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-{[5-(4-chlorophenyl)-4-methyl-1H-pyrazol-3-yl]carbonyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 11.556655
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5049255
• LogD (pH = 7.4): 2.504898
• Log P: 2.5049274
• 摩尔折射率: 97.2539 cm^3
• 极化性: 37.91839 Å^3
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.41
• LOG S: -3.14
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 2