methyl 4-{[(2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-2-[(propan-2-yl)carbamoyl]pyrrolidin-1-yl]methyl}benzoate

• ChemBase编号: 865910
• 分子式: C24H28N4O3S
• 平均质量: 452.56912
• 单一同位素质量: 452.18821178
• SMILES: c1(nc2c([nH]1)cccc2)S[C@@H]1C[C@H](N(C1)Cc1ccc(C(=O)OC)cc1)C(=O)NC(C)C
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1C[C@@H](C[C@H]1C(=O)NC(C)C)Sc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C24H28N4O3S/c1-15(2)25-22(29)21-12-18(32-24-26-19-6-4-5-7-20(19)27-24)14-28(21)13-16-8-10-17(11-9-16)23(30)31-3/h4-11,15,18,21H,12-14H2,1-3H3,(H,25,29)(H,26,27)/t18-,21+/m1/s1
• InChIKey: VMUWNQMUVHICDB-NQIIRXRSSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[(2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-2-[(propan-2-yl)carbamoyl]pyrrolidin-1-yl]methyl}benzoate
• IUPAC传统名: methyl 4-{[(2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-2-(isopropylcarbamoyl)pyrrolidin-1-yl]methyl}benzoate
• 别名: methyl 4-({(2S,4R)-4-(1H-benzimidazol-2-ylthio)-2-[(isopropylamino)carbonyl]-1-pyrrolidinyl}methyl)benzoate

理论计算性质

JChem

• Acid pKa: 10.435429
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.003978
• LogD (pH = 7.4): 3.5839589
• Log P: 3.861314
• 摩尔折射率: 126.3159 cm^3
• 极化性: 50.30204 Å^3
• 极化表面积: 87.32 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: 5
• 质子供体: 2
• Log P: 4.16
• LOG S: -5.26
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 6