(2S,4S)-4-amino-1-{[5-(cyclohexylsulfanyl)furan-2-yl]methyl}-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 733307
• 分子式: C18H29N3O2S
• 平均质量: 351.50676
• 单一同位素质量: 351.19804818
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)N)Cc1oc(cc1)SC1CCCCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(o1)SC1CCCCC1)N
• InChI: InChI=1S/C18H29N3O2S/c1-2-20-18(22)16-10-13(19)11-21(16)12-14-8-9-17(23-14)24-15-6-4-3-5-7-15/h8-9,13,15-16H,2-7,10-12,19H2,1H3,(H,20,22)/t13-,16-/m0/s1
• InChIKey: IDAXEDFPEAWFBK-BBRMVZONSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-{[5-(cyclohexylsulfanyl)furan-2-yl]methyl}-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-{[5-(cyclohexylsulfanyl)furan-2-yl]methyl}-N-ethylpyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-1-{[5-(cyclohexylthio)-2-furyl]methyl}-N-ethyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.837708
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1066091
• LogD (pH = 7.4): -0.038702257
• Log P: 1.898811
• 摩尔折射率: 97.9302 cm^3
• 极化性: 38.840816 Å^3
• 极化表面积: 71.5 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: 4
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.69
• 极化表面积: 71.5 Å^2
• 可自由旋转的化学键: 6