(2S,4R)-4-cyclobutaneamido-N-ethyl-1-{[4-(methylsulfanyl)phenyl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 753567
• 分子式: C20H29N3O2S
• 平均质量: 375.52816
• 单一同位素质量: 375.19804818
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)C2CCC2)C1)Cc1ccc(SC)cc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccc(cc1)SC)NC(=O)C1CCC1
• InChI: InChI=1S/C20H29N3O2S/c1-3-21-20(25)18-11-16(22-19(24)15-5-4-6-15)13-23(18)12-14-7-9-17(26-2)10-8-14/h7-10,15-16,18H,3-6,11-13H2,1-2H3,(H,21,25)(H,22,24)/t16-,18+/m1/s1
• InChIKey: JIZAWRCSZKQOHD-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-cyclobutaneamido-N-ethyl-1-{[4-(methylsulfanyl)phenyl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-cyclobutaneamido-N-ethyl-1-{[4-(methylsulfanyl)phenyl]methyl}pyrrolidine-2-carboxamide
• 别名: (4R)-4-[(cyclobutylcarbonyl)amino]-N-ethyl-1-[4-(methylthio)benzyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.138366
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2651775
• LogD (pH = 7.4): 2.1608884
• Log P: 2.2007704
• 摩尔折射率: 106.6174 cm^3
• 极化性: 41.634377 Å^3
• 极化表面积: 61.44 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: 1.28
• LOG S: -3.03
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7