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

• ChemBase编号: 353830
• 分子式: C25H30N4O3S
• 平均质量: 466.5957
• 单一同位素质量: 466.20386184
• SMILES: c1(nc2c([nH]1)cccc2)S[C@@H]1C[C@H](N(Cc2c(OCC=C)cccc2)C1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1OCC=C)Sc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C25H30N4O3S/c1-3-13-32-23-11-7-4-8-18(23)16-29-17-19(15-22(29)24(30)26-12-14-31-2)33-25-27-20-9-5-6-10-21(20)28-25/h3-11,19,22H,1,12-17H2,2H3,(H,26,30)(H,27,28)/t19-,22+/m1/s1
• InChIKey: STTOHYPUGXWMJM-KNQAVFIVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.435272
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0036654
• LogD (pH = 7.4): 3.4371648
• Log P: 3.611057
• 摩尔折射率: 131.7926 cm^3
• 极化性: 52.540962 Å^3
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.34
• LOG S: -4.88
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 10