N-[2-(pyrrolidin-1-yl)ethyl]-2-{4-[2-(thiophen-3-yl)acetyl]morpholin-3-yl}acetamide

• ChemBase编号: 444970
• 分子式: C18H27N3O3S
• 平均质量: 365.49028
• 单一同位素质量: 365.17731274
• SMILES: N1(C(=O)Cc2cscc2)C(CC(=O)NCCN2CCCC2)COCC1
• Canonical SMILES: O=C(CC1COCCN1C(=O)Cc1cscc1)NCCN1CCCC1
• InChI: InChI=1S/C18H27N3O3S/c22-17(19-4-7-20-5-1-2-6-20)12-16-13-24-9-8-21(16)18(23)11-15-3-10-25-14-15/h3,10,14,16H,1-2,4-9,11-13H2,(H,19,22)
• InChIKey: JJRSFUFEGSMSCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(pyrrolidin-1-yl)ethyl]-2-{4-[2-(thiophen-3-yl)acetyl]morpholin-3-yl}acetamide
• IUPAC传统名: N-[2-(pyrrolidin-1-yl)ethyl]-2-{4-[2-(thiophen-3-yl)acetyl]morpholin-3-yl}acetamide
• 别名: N-[2-(1-pyrrolidinyl)ethyl]-2-[4-(3-thienylacetyl)-3-morpholinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.653079
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4954448
• LogD (pH = 7.4): -0.7558924
• Log P: 0.42928368
• 摩尔折射率: 97.8947 cm^3
• 极化性: 37.975002 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: 0.61
• LOG S: -2.39
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7