3-methyl-8-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 574771
• 分子式: C17H20N4O3S
• 平均质量: 360.4307
• 单一同位素质量: 360.12561152
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)N1CCC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: O=C1OC2(CN1C)CCN(CC2)C(=O)c1[nH]nc(c1)c1ccc(s1)C
• InChI: InChI=1S/C17H20N4O3S/c1-11-3-4-14(25-11)12-9-13(19-18-12)15(22)21-7-5-17(6-8-21)10-20(2)16(23)24-17/h3-4,9H,5-8,10H2,1-2H3,(H,18,19)
• InChIKey: IXDHYTRDNPFYTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-8-[5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-8-{[3-(5-methyl-2-thienyl)-1H-pyrazol-5-yl]carbonyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 8.965136
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5765935
• LogD (pH = 7.4): 1.5653692
• Log P: 1.5767432
• 摩尔折射率: 94.4716 cm^3
• 极化性: 36.57462 Å^3
• 极化表面积: 78.53 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: 1
• Log P: 0.77
• LOG S: -2.49
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 2