(2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-(cyclohexylmethyl)-N-[2-(3-fluorophenyl)ethyl]pyrrolidine-2-carboxamide

• ChemBase编号: 823683
• 分子式: C27H33FN4OS
• 平均质量: 480.6405232
• 单一同位素质量: 480.23591092
• SMILES: c1(nc2c([nH]1)cccc2)S[C@H]1C[C@H](N(C1)CC1CCCCC1)C(=O)NCCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CCNC(=O)[C@@H]1C[C@@H](CN1CC1CCCCC1)Sc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C27H33FN4OS/c28-21-10-6-9-19(15-21)13-14-29-26(33)25-16-22(18-32(25)17-20-7-2-1-3-8-20)34-27-30-23-11-4-5-12-24(23)31-27/h4-6,9-12,15,20,22,25H,1-3,7-8,13-14,16-18H2,(H,29,33)(H,30,31)/t22-,25-/m0/s1
• InChIKey: QNYDIEXUDUXPDV-DHLKQENFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-(cyclohexylmethyl)-N-[2-(3-fluorophenyl)ethyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-(cyclohexylmethyl)-N-[2-(3-fluorophenyl)ethyl]pyrrolidine-2-carboxamide
• 别名: (4S)-4-(1H-benzimidazol-2-ylthio)-1-(cyclohexylmethyl)-N-[2-(3-fluorophenyl)ethyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 10.441617
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6529984
• LogD (pH = 7.4): 4.389824
• Log P: 5.4957814
• 摩尔折射率: 135.8396 cm^3
• 极化性: 54.018066 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 6.5
• LOG S: -7.05
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 8