(2S,4S)-4-amino-N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-1-methylpyrrolidine-2-carboxamide

• ChemBase编号: 682490
• 分子式: C15H26N6O
• 平均质量: 306.40654
• 单一同位素质量: 306.21680948
• SMILES: n1(c(nnc1)CNC(=O)[C@H]1N(C[C@H](C1)N)C)C1CCCCC1
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NCc1nncn1C1CCCCC1)C
• InChI: InChI=1S/C15H26N6O/c1-20-9-11(16)7-13(20)15(22)17-8-14-19-18-10-21(14)12-5-3-2-4-6-12/h10-13H,2-9,16H2,1H3,(H,17,22)/t11-,13-/m0/s1
• InChIKey: QQYKXJBGKSHJIN-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-1-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-methylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-1-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.144626
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.9100282
• LogD (pH = 7.4): -2.7521532
• Log P: -0.81027496
• 摩尔折射率: 86.0748 cm^3
• 极化性: 32.937767 Å^3
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.32
• LOG S: -2.47
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 4