N-methyl-2-oxo-N-{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}-1-oxaspiro[4.4]nonane-4-carboxamide

• ChemBase编号: 717252
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: C1(C(=O)N(Cc2cc(n[nH]2)c2sccc2)C)C2(OC(=O)C1)CCCC2
• Canonical SMILES: O=C1CC(C2(O1)CCCC2)C(=O)N(Cc1[nH]nc(c1)c1cccs1)C
• InChI: InChI=1S/C18H21N3O3S/c1-21(11-12-9-14(20-19-12)15-5-4-8-25-15)17(23)13-10-16(22)24-18(13)6-2-3-7-18/h4-5,8-9,13H,2-3,6-7,10-11H2,1H3,(H,19,20)
• InChIKey: VRVTWSYIEJWCNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-oxo-N-{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}-1-oxaspiro[4.4]nonane-4-carboxamide
• IUPAC传统名: N-methyl-2-oxo-N-{[5-(thiophen-2-yl)-2H-pyrazol-3-yl]methyl}-1-oxaspiro[4.4]nonane-4-carboxamide
• 别名: N-methyl-2-oxo-N-{[3-(2-thienyl)-1H-pyrazol-5-yl]methyl}-1-oxaspiro[4.4]nonane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.684389
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2059379
• LogD (pH = 7.4): 2.205963
• Log P: 2.2059653
• 摩尔折射率: 94.144 cm^3
• 极化性: 37.539658 Å^3
• 极化表面积: 75.29 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: 4
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.88
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 4