(2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 426261
• 分子式: C23H23N5O2S
• 平均质量: 433.52602
• 单一同位素质量: 433.157246
• SMILES: c1(nc2c([nH]1)cccc2)S[C@@H]1C[C@H](N(Cc2occc2)C1)C(=O)NCc1cnccc1
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1Cc1ccco1)Sc1nc2c([nH]1)cccc2)NCc1cccnc1
• InChI: InChI=1S/C23H23N5O2S/c29-22(25-13-16-5-3-9-24-12-16)21-11-18(15-28(21)14-17-6-4-10-30-17)31-23-26-19-7-1-2-8-20(19)27-23/h1-10,12,18,21H,11,13-15H2,(H,25,29)(H,26,27)/t18-,21+/m1/s1
• InChIKey: XOVYVBOKAYSAEN-NQIIRXRSSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-(1H-benzimidazol-2-ylthio)-1-(2-furylmethyl)-N-(3-pyridinylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 10.435216
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0489701
• LogD (pH = 7.4): 2.5040085
• Log P: 2.6515014
• 摩尔折射率: 119.9698 cm^3
• 极化性: 47.757065 Å^3
• 极化表面积: 87.05 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: 2
• Log P: 2.91
• LOG S: -4.06
• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 7