(2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-(naphthalen-1-ylmethyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 835078
• 分子式: C26H28N4OS
• 平均质量: 444.59172
• 单一同位素质量: 444.19838254
• SMILES: c1(nc2c([nH]1)cccc2)S[C@H]1C[C@H](N(Cc2c3c(ccc2)cccc3)C1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@@H](CN1Cc1cccc2c1cccc2)Sc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C26H28N4OS/c1-17(2)27-25(31)24-14-20(32-26-28-22-12-5-6-13-23(22)29-26)16-30(24)15-19-10-7-9-18-8-3-4-11-21(18)19/h3-13,17,20,24H,14-16H2,1-2H3,(H,27,31)(H,28,29)/t20-,24-/m0/s1
• InChIKey: BABWXSQEWOALIM-RDPSFJRHSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-(naphthalen-1-ylmethyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-isopropyl-1-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-(1H-benzimidazol-2-ylthio)-N-isopropyl-1-(1-naphthylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 10.438544
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0831432
• LogD (pH = 7.4): 3.8620715
• Log P: 4.847314
• 摩尔折射率: 130.7408 cm^3
• 极化性: 53.48963 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 5.37
• LOG S: -5.88
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5