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

• ChemBase编号: 707402
• 分子式: C28H28N4O2S
• 平均质量: 484.61252
• 单一同位素质量: 484.19329716
• SMILES: c1(nc2c([nH]1)cccc2)S[C@@H]1C[C@H](N(C1)Cc1cc(Oc2ccccc2)ccc1)C(=O)NC1CC1
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1Cc1cccc(c1)Oc1ccccc1)Sc1nc2c([nH]1)cccc2)NC1CC1
• InChI: InChI=1S/C28H28N4O2S/c33-27(29-20-13-14-20)26-16-23(35-28-30-24-11-4-5-12-25(24)31-28)18-32(26)17-19-7-6-10-22(15-19)34-21-8-2-1-3-9-21/h1-12,15,20,23,26H,13-14,16-18H2,(H,29,33)(H,30,31)/t23-,26+/m1/s1
• InChIKey: KEYWKCYNBJWLOF-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-[(3-phenoxyphenyl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-cyclopropyl-1-[(3-phenoxyphenyl)methyl]pyrrolidine-2-carboxamide
• 别名: (4R)-4-(1H-benzimidazol-2-ylthio)-N-cyclopropyl-1-(3-phenoxybenzyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 10.435416
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2049658
• LogD (pH = 7.4): 4.7788363
• Log P: 5.050306
• 摩尔折射率: 138.5752 cm^3
• 极化性: 55.51116 Å^3
• 极化表面积: 70.25 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: 2
• Log P: 5.81
• LOG S: -5.89
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 8