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

• ChemBase编号: 376142
• 分子式: C24H30N4O2S
• 平均质量: 438.5856
• 单一同位素质量: 438.20894722
• SMILES: c1(nc2c([nH]1)cccc2)S[C@@H]1C[C@H](N(C1)Cc1ccc(cc1)CC)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@H](CN1Cc1ccc(cc1)CC)Sc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C24H30N4O2S/c1-3-17-8-10-18(11-9-17)15-28-16-19(14-22(28)23(29)25-12-13-30-2)31-24-26-20-6-4-5-7-21(20)27-24/h4-11,19,22H,3,12-16H2,1-2H3,(H,25,29)(H,26,27)/t19-,22+/m1/s1
• InChIKey: SBNOIRWOSYBCOG-KNQAVFIVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.435635
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.953543
• LogD (pH = 7.4): 3.616998
• Log P: 3.9954686
• 摩尔折射率: 125.8089 cm^3
• 极化性: 50.19618 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.68
• LOG S: -4.89
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7