(2S,4R)-4-(4-cyanobenzamido)-N-ethyl-1-[3-(methylsulfanyl)propyl]pyrrolidine-2-carboxamide

• ChemBase编号: 529983
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2ccc(C#N)cc2)C1)CCCSC
• Canonical SMILES: CSCCCN1C[C@@H](C[C@H]1C(=O)NCC)NC(=O)c1ccc(cc1)C#N
• InChI: InChI=1S/C19H26N4O2S/c1-3-21-19(25)17-11-16(13-23(17)9-4-10-26-2)22-18(24)15-7-5-14(12-20)6-8-15/h5-8,16-17H,3-4,9-11,13H2,1-2H3,(H,21,25)(H,22,24)/t16-,17+/m1/s1
• InChIKey: KFGMCXUTTKYOMX-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(4-cyanobenzamido)-N-ethyl-1-[3-(methylsulfanyl)propyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(4-cyanobenzamido)-N-ethyl-1-[3-(methylsulfanyl)propyl]pyrrolidine-2-carboxamide
• 别名: (4R)-4-[(4-cyanobenzoyl)amino]-N-ethyl-1-[3-(methylthio)propyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.468552
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4084886
• LogD (pH = 7.4): 1.1095501
• Log P: 1.3422221
• 摩尔折射率: 105.4751 cm^3
• 极化性: 40.319202 Å^3
• 极化表面积: 85.23 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: 0.74
• LOG S: -2.83
• 极化表面积: 85.23 Å^2
• 可自由旋转的化学键: 8