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

• ChemBase编号: 357599
• 分子式: C32H32N4O2S
• 平均质量: 536.68708
• 单一同位素质量: 536.22459728
• SMILES: N1([C@H](C(=O)N(Cc2cocc2)C)C[C@@H](Sc2nc3c([nH]2)cccc3)C1)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1CC(c1ccccc1)c1ccccc1)Sc1nc2c([nH]1)cccc2)N(Cc1cocc1)C
• InChI: InChI=1S/C32H32N4O2S/c1-35(19-23-16-17-38-22-23)31(37)30-18-26(39-32-33-28-14-8-9-15-29(28)34-32)20-36(30)21-27(24-10-4-2-5-11-24)25-12-6-3-7-13-25/h2-17,22,26-27,30H,18-21H2,1H3,(H,33,34)/t26-,30+/m1/s1
• InChIKey: UALXBJSMTZVGRQ-VIZCGCQYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.443361
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9123247
• LogD (pH = 7.4): 4.623112
• Log P: 5.821399
• 摩尔折射率: 156.4675 cm^3
• 极化性: 61.89688 Å^3
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 6.46
• LOG S: -4.88
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 9