(2S,4S)-4-amino-N,N-diethyl-1-[2-(phenylsulfanyl)acetyl]pyrrolidine-2-carboxamide

• ChemBase编号: 445865
• 分子式: C17H25N3O2S
• 平均质量: 335.4643
• 单一同位素质量: 335.16674806
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](C1)N)C(=O)CSc1ccccc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)CSc1ccccc1)N)CC
• InChI: InChI=1S/C17H25N3O2S/c1-3-19(4-2)17(22)15-10-13(18)11-20(15)16(21)12-23-14-8-6-5-7-9-14/h5-9,13,15H,3-4,10-12,18H2,1-2H3/t13-,15-/m0/s1
• InChIKey: NWYTVLPTEMRSIH-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N,N-diethyl-1-[2-(phenylsulfanyl)acetyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N,N-diethyl-1-[2-(phenylsulfanyl)acetyl]pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N,N-diethyl-1-[(phenylthio)acetyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 18.5602
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3360038
• LogD (pH = 7.4): -1.1341995
• Log P: 0.603705
• 摩尔折射率: 94.1238 cm^3
• 极化性: 36.84534 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: 1.21
• LOG S: -2.68
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 6