N-[(3S)-1-{5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carbonyl}pyrrolidin-3-yl]acetamide

• ChemBase编号: 767066
• 分子式: C16H18N4O3S
• 平均质量: 346.40412
• 单一同位素质量: 346.10996146
• SMILES: N1(C(=O)c2oc(cc2)CSc2ncccn2)C[C@@H](NC(=O)C)CC1
• Canonical SMILES: CC(=O)N[C@H]1CCN(C1)C(=O)c1ccc(o1)CSc1ncccn1
• InChI: InChI=1S/C16H18N4O3S/c1-11(21)19-12-5-8-20(9-12)15(22)14-4-3-13(23-14)10-24-16-17-6-2-7-18-16/h2-4,6-7,12H,5,8-10H2,1H3,(H,19,21)/t12-/m0/s1
• InChIKey: ANDRTMWQVVSQCI-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S)-1-{5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carbonyl}pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S)-1-{5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carbonyl}pyrrolidin-3-yl]acetamide
• 别名: N-((3S)-1-{5-[(pyrimidin-2-ylthio)methyl]-2-furoyl}pyrrolidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.575663
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.06976222
• LogD (pH = 7.4): 0.06983027
• Log P: 0.06983116
• 摩尔折射率: 91.3434 cm^3
• 极化性: 34.35527 Å^3
• 极化表面积: 88.33 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: 5
• 质子供体: 1
• Log P: -0.4
• LOG S: -2.7
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5