2-oxo-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1-oxaspiro[4.4]nonane-4-carboxamide

• ChemBase编号: 763442
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: c1(nc(cs1)CNC(=O)C1C2(OC(=O)C1)CCCC2)N1CCCC1
• Canonical SMILES: O=C1CC(C2(O1)CCCC2)C(=O)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C17H23N3O3S/c21-14-9-13(17(23-14)5-1-2-6-17)15(22)18-10-12-11-24-16(19-12)20-7-3-4-8-20/h11,13H,1-10H2,(H,18,22)
• InChIKey: VZMGEGSAXWJXGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1-oxaspiro[4.4]nonane-4-carboxamide
• IUPAC传统名: 2-oxo-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1-oxaspiro[4.4]nonane-4-carboxamide
• 别名: 2-oxo-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-1-oxaspiro[4.4]nonane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.790957
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8858578
• LogD (pH = 7.4): 1.8862315
• Log P: 1.8862364
• 摩尔折射率: 90.1574 cm^3
• 极化性: 34.884827 Å^3
• 极化表面积: 71.53 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: -0.36
• LOG S: -2.75
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4