(2S,4S)-4-amino-N,N-diethyl-1-{2-[4-(methylsulfanyl)phenyl]acetyl}pyrrolidine-2-carboxamide

• ChemBase编号: 378127
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](C1)N)C(=O)Cc1ccc(SC)cc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)Cc1ccc(cc1)SC)N)CC
• InChI: InChI=1S/C18H27N3O2S/c1-4-20(5-2)18(23)16-11-14(19)12-21(16)17(22)10-13-6-8-15(24-3)9-7-13/h6-9,14,16H,4-5,10-12,19H2,1-3H3/t14-,16-/m0/s1
• InChIKey: PJDPMSALQRTJRS-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N,N-diethyl-1-{2-[4-(methylsulfanyl)phenyl]acetyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N,N-diethyl-1-{2-[4-(methylsulfanyl)phenyl]acetyl}pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N,N-diethyl-1-{[4-(methylthio)phenyl]acetyl}pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 19.406725
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8649067
• LogD (pH = 7.4): -0.66310954
• Log P: 1.0748038
• 摩尔折射率: 99.1992 cm^3
• 极化性: 38.680676 Å^3
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.75
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 6