(2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-cyclopropyl-1-[(4-ethoxyphenyl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 854340
• 分子式: C24H28N4O2S
• 平均质量: 436.56972
• 单一同位素质量: 436.19329716
• SMILES: c1(nc2c([nH]1)cccc2)S[C@@H]1C[C@H](N(C1)Cc1ccc(cc1)OCC)C(=O)NC1CC1
• Canonical SMILES: CCOc1ccc(cc1)CN1C[C@@H](C[C@H]1C(=O)NC1CC1)Sc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C24H28N4O2S/c1-2-30-18-11-7-16(8-12-18)14-28-15-19(13-22(28)23(29)25-17-9-10-17)31-24-26-20-5-3-4-6-21(20)27-24/h3-8,11-12,17,19,22H,2,9-10,13-15H2,1H3,(H,25,29)(H,26,27)/t19-,22+/m1/s1
• InChIKey: JGEZQMAXGOVZOY-KNQAVFIVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-cyclopropyl-1-[(4-ethoxyphenyl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-cyclopropyl-1-[(4-ethoxyphenyl)methyl]pyrrolidine-2-carboxamide
• 别名: (4R)-4-(1H-benzimidazol-2-ylthio)-N-cyclopropyl-1-(4-ethoxybenzyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 10.435483
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8335007
• LogD (pH = 7.4): 3.4422116
• Log P: 3.7491553
• 摩尔折射率: 123.5462 cm^3
• 极化性: 49.524277 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.16
• LOG S: -4.99
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6