(2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-cyclopropyl-1-[(4-phenylphenyl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 838116
• 分子式: C28H28N4OS
• 平均质量: 468.61312
• 单一同位素质量: 468.19838254
• SMILES: c1(nc2c([nH]1)cccc2)S[C@@H]1C[C@H](N(C1)Cc1ccc(c2ccccc2)cc1)C(=O)NC1CC1
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1Cc1ccc(cc1)c1ccccc1)Sc1nc2c([nH]1)cccc2)NC1CC1
• InChI: InChI=1S/C28H28N4OS/c33-27(29-22-14-15-22)26-16-23(34-28-30-24-8-4-5-9-25(24)31-28)18-32(26)17-19-10-12-21(13-11-19)20-6-2-1-3-7-20/h1-13,22-23,26H,14-18H2,(H,29,33)(H,30,31)/t23-,26+/m1/s1
• InChIKey: CGEUXIVNSSOJCS-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-[(4-phenylphenyl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-cyclopropyl-1-[(4-phenylphenyl)methyl]pyrrolidine-2-carboxamide
• 别名: (4R)-4-(1H-benzimidazol-2-ylthio)-1-(4-biphenylylmethyl)-N-cyclopropyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 10.436165
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8798773
• LogD (pH = 7.4): 4.6271057
• Log P: 5.197244
• 摩尔折射率: 137.4706 cm^3
• 极化性: 56.207455 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 5.6
• LOG S: -6.43
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7