N-(1-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}-2-methyl-1-oxopropan-2-yl)thiophene-2-carboxamide

• ChemBase编号: 403050
• 分子式: C16H25N3O3S
• 平均质量: 339.453
• 单一同位素质量: 339.16166268
• SMILES: N1(C(=O)C(NC(=O)c2sccc2)(C)C)CC(CC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCN(C1)C(=O)C(NC(=O)c1cccs1)(C)C)C
• InChI: InChI=1S/C16H25N3O3S/c1-15(2,17-13(20)12-6-5-9-23-12)14(21)19-8-7-16(22,11-19)10-18(3)4/h5-6,9,22H,7-8,10-11H2,1-4H3,(H,17,20)
• InChIKey: WHVOKQUFOSNUFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}-2-methyl-1-oxopropan-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-(1-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}-2-methyl-1-oxopropan-2-yl)thiophene-2-carboxamide
• 别名: N-(2-{3-[(dimethylamino)methyl]-3-hydroxy-1-pyrrolidinyl}-1,1-dimethyl-2-oxoethyl)-2-thiophenecarboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.820202
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9151404
• LogD (pH = 7.4): -1.317232
• Log P: 0.2808796
• 摩尔折射率: 90.598 cm^3
• 极化性: 34.765316 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.01
• LOG S: -2.99
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5