(2S,4S)-4-amino-N-{[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-1-methylpyrrolidine-2-carboxamide

• ChemBase编号: 380334
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n1c(noc1CNC(=O)[C@H]1N(C[C@H](C1)N)C)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: N[C@H]1C[C@H](N(C1)C)C(=O)NCc1onc(n1)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C19H27N5O2/c1-19(2,3)13-7-5-12(6-8-13)17-22-16(26-23-17)10-21-18(25)15-9-14(20)11-24(15)4/h5-8,14-15H,9-11,20H2,1-4H3,(H,21,25)/t14-,15-/m0/s1
• InChIKey: NLNXRBLDXLLYBM-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-{[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-1-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-{[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-1-methylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N-{[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-1-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.429885
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0535383
• LogD (pH = 7.4): 0.18895769
• Log P: 2.1403193
• 摩尔折射率: 111.686 cm^3
• 极化性: 39.42189 Å^3
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.2
• LOG S: -3.69
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 5