(2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-N-(1,1-dioxo-1λ6-thiolan-3-yl)-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carboxamide

• ChemBase编号: 440493
• 分子式: C23H27N3O3S2
• 平均质量: 457.60878
• 单一同位素质量: 457.14938374
• SMILES: S1(=O)(=O)CC(NC(=O)[C@H]2N(C3Cc4c(C3)cccc4)C[C@@H](C2)Sc2ncccc2)CC1
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1C1Cc2c(C1)cccc2)Sc1ccccn1)NC1CCS(=O)(=O)C1
• InChI: InChI=1S/C23H27N3O3S2/c27-23(25-18-8-10-31(28,29)15-18)21-13-20(30-22-7-3-4-9-24-22)14-26(21)19-11-16-5-1-2-6-17(16)12-19/h1-7,9,18-21H,8,10-15H2,(H,25,27)/t18?,20-,21+/m1/s1
• InChIKey: JEEUJDXXWVGNMH-HBYOEVMUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-N-(1,1-dioxo-1λ^6-thiolan-3-yl)-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-N-(1,1-dioxo-1λ^6-thiolan-3-yl)-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carboxamide
• 别名: (4R)-1-(2,3-dihydro-1H-inden-2-yl)-N-(1,1-dioxidotetrahydro-3-thienyl)-4-(2-pyridinylthio)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.828601
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8888537
• LogD (pH = 7.4): 1.633147
• Log P: 1.6591313
• 摩尔折射率: 123.1818 cm^3
• 极化性: 48.757107 Å^3
• 极化表面积: 79.37 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: 1.62
• LOG S: -4.3
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 5