(2S,4S)-4-amino-1-(4-cyclohexylbutanoyl)-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 500051
• 分子式: C17H31N3O2
• 平均质量: 309.44694
• 单一同位素质量: 309.24162725
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)N)C(=O)CCCC1CCCCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)CCCC1CCCCC1)N
• InChI: InChI=1S/C17H31N3O2/c1-2-19-17(22)15-11-14(18)12-20(15)16(21)10-6-9-13-7-4-3-5-8-13/h13-15H,2-12,18H2,1H3,(H,19,22)/t14-,15-/m0/s1
• InChIKey: TWXUXCALFNCZMZ-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-(4-cyclohexylbutanoyl)-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-(4-cyclohexylbutanoyl)-N-ethylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-1-(4-cyclohexylbutanoyl)-N-ethylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.582147
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.7167087
• LogD (pH = 7.4): -0.5149189
• Log P: 1.2230039
• 摩尔折射率: 87.0524 cm^3
• 极化性: 34.527676 Å^3
• 极化表面积: 75.43 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: 2
• Log P: 2.1
• LOG S: -3.25
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6