(2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-cyclopropyl-1-[1-(2-phenylethyl)piperidin-4-yl]pyrrolidine-2-carboxamide

• ChemBase编号: 764812
• 分子式: C28H35N5OS
• 平均质量: 489.6754
• 单一同位素质量: 489.25623177
• SMILES: c1(nc2c([nH]1)cccc2)S[C@@H]1C[C@H](N(C2CCN(CC2)CCc2ccccc2)C1)C(=O)NC1CC1
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1C1CCN(CC1)CCc1ccccc1)Sc1nc2c([nH]1)cccc2)NC1CC1
• InChI: InChI=1S/C28H35N5OS/c34-27(29-21-10-11-21)26-18-23(35-28-30-24-8-4-5-9-25(24)31-28)19-33(26)22-13-16-32(17-14-22)15-12-20-6-2-1-3-7-20/h1-9,21-23,26H,10-19H2,(H,29,34)(H,30,31)/t23-,26+/m1/s1
• InChIKey: OVSLBEODHQGMSA-BVAGGSTKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-cyclopropyl-1-[1-(2-phenylethyl)piperidin-4-yl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-cyclopropyl-1-[1-(2-phenylethyl)piperidin-4-yl]pyrrolidine-2-carboxamide
• 别名: (4R)-4-(1H-benzimidazol-2-ylthio)-N-cyclopropyl-1-[1-(2-phenylethyl)-4-piperidinyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 10.475874
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6023195
• LogD (pH = 7.4): 1.7888514
• Log P: 3.6455746
• 摩尔折射率: 142.5405 cm^3
• 极化性: 56.962776 Å^3
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.86
• LOG S: -5.43
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 8