3-methyl-8-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 600119
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)N1CCC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)N1CCCC2(CC1)CN(C(=O)O2)C
• InChI: InChI=1S/C18H22N4O3S/c1-12-4-5-15(26-12)13-10-14(20-19-13)16(23)22-8-3-6-18(7-9-22)11-21(2)17(24)25-18/h4-5,10H,3,6-9,11H2,1-2H3,(H,19,20)
• InChIKey: YUBGCIIGOCQELI-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[4.6]undecan-2-one
• IUPAC传统名: 3-methyl-8-[5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carbonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 3-methyl-8-{[3-(5-methyl-2-thienyl)-1H-pyrazol-5-yl]carbonyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 8.965222
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0939562
• LogD (pH = 7.4): 2.082734
• Log P: 2.094106
• 摩尔折射率: 99.1162 cm^3
• 极化性: 38.40828 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: 0.87
• LOG S: -2.67
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 2