(2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 830907
• 分子式: C25H30N4O2S
• 平均质量: 450.5963
• 单一同位素质量: 450.20894722
• SMILES: c1(nc2c([nH]1)cccc2)S[C@H]1C[C@H](N(Cc2c(OCC=C)cccc2)C1)C(=O)NC(C)C
• Canonical SMILES: C=CCOc1ccccc1CN1C[C@H](C[C@H]1C(=O)NC(C)C)Sc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C25H30N4O2S/c1-4-13-31-23-12-8-5-9-18(23)15-29-16-19(14-22(29)24(30)26-17(2)3)32-25-27-20-10-6-7-11-21(20)28-25/h4-12,17,19,22H,1,13-16H2,2-3H3,(H,26,30)(H,27,28)/t19-,22-/m0/s1
• InChIKey: XCNZMINWBXYPOG-UGKGYDQZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-isopropyl-1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}pyrrolidine-2-carboxamide
• 别名: (4S)-1-[2-(allyloxy)benzyl]-4-(1H-benzimidazol-2-ylthio)-N-isopropyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 10.435392
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6255898
• LogD (pH = 7.4): 4.178516
• Log P: 4.4314156
• 摩尔折射率: 129.9165 cm^3
• 极化性: 51.86584 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.89
• LOG S: -5.15
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 8