(2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-(propan-2-yl)-1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]pyrrolidine-2-carboxamide

• ChemBase编号: 761515
• 分子式: C26H38N4OS
• 平均质量: 454.67112
• 单一同位素质量: 454.27663286
• SMILES: c1(nc2c([nH]1)cccc2)S[C@H]1C[C@H](N(C1)CCC1=C(CCCC1(C)C)C)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@@H](CN1CCC1=C(C)CCCC1(C)C)Sc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C26H38N4OS/c1-17(2)27-24(31)23-15-19(32-25-28-21-10-6-7-11-22(21)29-25)16-30(23)14-12-20-18(3)9-8-13-26(20,4)5/h6-7,10-11,17,19,23H,8-9,12-16H2,1-5H3,(H,27,31)(H,28,29)/t19-,23-/m0/s1
• InChIKey: ZQGBEHCIKXMYOO-CVDCTZTESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-(propan-2-yl)-1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-isopropyl-1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]pyrrolidine-2-carboxamide
• 别名: (4S)-4-(1H-benzimidazol-2-ylthio)-N-isopropyl-1-[2-(2,6,6-trimethyl-1-cyclohexen-1-yl)ethyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 10.441077
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0888774
• LogD (pH = 7.4): 3.8347855
• Log P: 4.9062605
• 摩尔折射率: 134.2567 cm^3
• 极化性: 53.77703 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: 6.7
• LOG S: -6.2
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6