5-[1-(2,2-dimethylpropyl)pyrrolidin-2-yl]-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]thiophene-2-carboxamide

• ChemBase编号: 417448
• 分子式: C20H31N3O3S
• 平均质量: 393.54344
• 单一同位素质量: 393.20861287
• SMILES: s1c(C2N(CC(C)(C)C)CCC2)ccc1C(=O)NCCN1C(=O)OCCC1
• Canonical SMILES: O=C1OCCCN1CCNC(=O)c1ccc(s1)C1CCCN1CC(C)(C)C
• InChI: InChI=1S/C20H31N3O3S/c1-20(2,3)14-23-10-4-6-15(23)16-7-8-17(27-16)18(24)21-9-12-22-11-5-13-26-19(22)25/h7-8,15H,4-6,9-14H2,1-3H3,(H,21,24)
• InChIKey: HWFIAKMUUGYMGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2,2-dimethylpropyl)pyrrolidin-2-yl]-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]thiophene-2-carboxamide
• IUPAC传统名: 5-[1-(2,2-dimethylpropyl)pyrrolidin-2-yl]-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]thiophene-2-carboxamide
• 别名: 5-[1-(2,2-dimethylpropyl)-2-pyrrolidinyl]-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.936211
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.2164057
• LogD (pH = 7.4): 1.4564179
• Log P: 2.8754132
• 摩尔折射率: 107.4136 cm^3
• 极化性: 41.45178 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.48
• LOG S: -5.04
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7