5-{1-[2-(dimethylamino)acetyl]pyrrolidin-2-yl}-N-[2-(morpholin-4-yl)ethyl]thiophene-2-carboxamide

• ChemBase编号: 784919
• 分子式: C19H30N4O3S
• 平均质量: 394.5315
• 单一同位素质量: 394.20386184
• SMILES: N1(C(=O)CN(C)C)C(c2sc(C(=O)NCCN3CCOCC3)cc2)CCC1
• Canonical SMILES: CN(CC(=O)N1CCCC1c1ccc(s1)C(=O)NCCN1CCOCC1)C
• InChI: InChI=1S/C19H30N4O3S/c1-21(2)14-18(24)23-8-3-4-15(23)16-5-6-17(27-16)19(25)20-7-9-22-10-12-26-13-11-22/h5-6,15H,3-4,7-14H2,1-2H3,(H,20,25)
• InChIKey: ORVODCGEHDQZLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(dimethylamino)acetyl]pyrrolidin-2-yl}-N-[2-(morpholin-4-yl)ethyl]thiophene-2-carboxamide
• IUPAC传统名: 5-{1-[2-(dimethylamino)acetyl]pyrrolidin-2-yl}-N-[2-(morpholin-4-yl)ethyl]thiophene-2-carboxamide
• 别名: 5-[1-(N,N-dimethylglycyl)-2-pyrrolidinyl]-N-[2-(4-morpholinyl)ethyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.934257
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8760662
• LogD (pH = 7.4): 0.0599097
• Log P: 0.41838115
• 摩尔折射率: 107.2548 cm^3
• 极化性: 41.14634 Å^3
• 极化表面积: 65.12 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: 5
• 质子供体: 1
• Log P: 0.64
• LOG S: -2.62
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 7