(2S,4R)-N-(2-methyl-1,3-benzothiazol-5-yl)-1-(3-phenylpropyl)-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carboxamide

• ChemBase编号: 415001
• 分子式: C27H28N4OS2
• 平均质量: 488.66742
• 单一同位素质量: 488.17045354
• SMILES: n1c2c(sc1C)ccc(NC(=O)[C@H]1N(C[C@@H](C1)Sc1ncccc1)CCCc1ccccc1)c2
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1CCCc1ccccc1)Sc1ccccn1)Nc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C27H28N4OS2/c1-19-29-23-16-21(12-13-25(23)33-19)30-27(32)24-17-22(34-26-11-5-6-14-28-26)18-31(24)15-7-10-20-8-3-2-4-9-20/h2-6,8-9,11-14,16,22,24H,7,10,15,17-18H2,1H3,(H,30,32)/t22-,24+/m1/s1
• InChIKey: SMOSRRJDKIHZIV-VWNXMTODSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-(2-methyl-1,3-benzothiazol-5-yl)-1-(3-phenylpropyl)-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-(2-methyl-1,3-benzothiazol-5-yl)-1-(3-phenylpropyl)-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carboxamide
• 别名: (4R)-N-(2-methyl-1,3-benzothiazol-5-yl)-1-(3-phenylpropyl)-4-(2-pyridinylthio)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.9052105
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2011704
• LogD (pH = 7.4): 4.938873
• Log P: 5.50482
• 摩尔折射率: 141.3218 cm^3
• 极化性: 55.39891 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 6.12
• LOG S: -7.3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 8