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

• ChemBase编号: 442163
• 分子式: C25H34N4OS
• 平均质量: 438.62866
• 单一同位素质量: 438.24533273
• SMILES: c1(nc2c([nH]1)cccc2)S[C@@H]1C[C@H](N(CC2=CC[C@@H](C(=C)C)CC2)C1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1CC1=CC[C@H](CC1)C(=C)C)Sc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C25H34N4OS/c1-16(2)19-11-9-18(10-12-19)14-29-15-20(13-23(29)24(30)26-17(3)4)31-25-27-21-7-5-6-8-22(21)28-25/h5-9,17,19-20,23H,1,10-15H2,2-4H3,(H,26,30)(H,27,28)/t19-,20-,23+/m1/s1
• InChIKey: YVQQZIFLHJAGKE-VIZSFHNOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.436018
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3329947
• LogD (pH = 7.4): 4.0663686
• Log P: 4.5909824
• 摩尔折射率: 129.6717 cm^3
• 极化性: 51.69532 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 5.78
• LOG S: -5.94
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6