1-[3-(methylsulfanyl)propanoyl]-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 785579
• 分子式: C20H23N3O3S
• 平均质量: 385.47992
• 单一同位素质量: 385.14601261
• SMILES: N1(C(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1)C(=O)CCSC
• Canonical SMILES: CSCCC(=O)N1CCCC1C(=O)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C20H23N3O3S/c1-27-13-10-19(24)23-12-5-8-17(23)20(25)22-16-7-2-3-9-18(16)26-15-6-4-11-21-14-15/h2-4,6-7,9,11,14,17H,5,8,10,12-13H2,1H3,(H,22,25)
• InChIKey: IXSWEOISUMEADX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(methylsulfanyl)propanoyl]-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-[3-(methylsulfanyl)propanoyl]-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-[3-(methylthio)propanoyl]-N-[2-(3-pyridinyloxy)phenyl]prolinamide

理论计算性质

JChem

• Acid pKa: 11.786923
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2413764
• LogD (pH = 7.4): 2.2872186
• Log P: 2.2878609
• 摩尔折射率: 107.0726 cm^3
• 极化性: 41.07538 Å^3
• 极化表面积: 71.53 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: 2.2
• LOG S: -4.32
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6