(2S,4R)-4-{4-[(dimethylamino)methyl]-1H-1,2,3-triazol-1-yl}-N,N-diethylpyrrolidine-2-carboxamide

• ChemBase编号: 557212
• 分子式: C14H26N6O
• 平均质量: 294.39584
• 单一同位素质量: 294.21680948
• SMILES: n1n(cc(n1)CN(C)C)[C@@H]1C[C@@H](C(=O)N(CC)CC)NC1
• Canonical SMILES: CCN(C(=O)[C@H]1NC[C@@H](C1)n1nnc(c1)CN(C)C)CC
• InChI: InChI=1S/C14H26N6O/c1-5-19(6-2)14(21)13-7-12(8-15-13)20-10-11(16-17-20)9-18(3)4/h10,12-13,15H,5-9H2,1-4H3/t12-,13+/m1/s1
• InChIKey: ZRWXTUVEGCGJCK-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-{4-[(dimethylamino)methyl]-1H-1,2,3-triazol-1-yl}-N,N-diethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-{4-[(dimethylamino)methyl]-1,2,3-triazol-1-yl}-N,N-diethylpyrrolidine-2-carboxamide
• 别名: (4R)-4-{4-[(dimethylamino)methyl]-1H-1,2,3-triazol-1-yl}-N,N-diethyl-L-prolinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.8040032
• LogD (pH = 7.4): -2.1657934
• Log P: -0.32913783
• 摩尔折射率: 93.5726 cm^3
• 极化性: 31.896563 Å^3
• 极化表面积: 66.29 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: 5
• 质子供体: 1
• Log P: -0.85
• LOG S: -1.93
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6