(2S,3S)-2-amino-1-[4-({4-[(dimethylamino)methyl]-1H-1,2,3-triazol-1-yl}methyl)piperidin-1-yl]-3-methylpentan-1-one

• ChemBase编号: 426278
• 分子式: C17H32N6O
• 平均质量: 336.47558
• 单一同位素质量: 336.26375967
• SMILES: n1nc(cn1CC1CCN(C(=O)[C@@H](N)[C@H](CC)C)CC1)CN(C)C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)N1CCC(CC1)Cn1nnc(c1)CN(C)C)N)C
• InChI: InChI=1S/C17H32N6O/c1-5-13(2)16(18)17(24)22-8-6-14(7-9-22)10-23-12-15(19-20-23)11-21(3)4/h12-14,16H,5-11,18H2,1-4H3/t13-,16-/m0/s1
• InChIKey: ATKVOCMYDIJLTD-BBRMVZONSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S)-2-amino-1-[4-({4-[(dimethylamino)methyl]-1H-1,2,3-triazol-1-yl}methyl)piperidin-1-yl]-3-methylpentan-1-one
• IUPAC传统名: (2S,3S)-2-amino-1-[4-({4-[(dimethylamino)methyl]-1,2,3-triazol-1-yl}methyl)piperidin-1-yl]-3-methylpentan-1-one
• 别名: (2S,3S)-1-[4-({4-[(dimethylamino)methyl]-1H-1,2,3-triazol-1-yl}methyl)piperidin-1-yl]-3-methyl-1-oxopentan-2-

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3719175
• LogD (pH = 7.4): -0.50706893
• Log P: 0.7340982
• 摩尔折射率: 107.3294 cm^3
• 极化性: 37.334415 Å^3
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.1
• LOG S: -3.05
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 7