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

• ChemBase编号: 349152
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: n1nc(cn1CC1CCN(C(=O)[C@@H](N)[C@H](CC)C)CC1)C1CC1
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)N1CCC(CC1)Cn1nnc(c1)C1CC1)N)C
• InChI: InChI=1S/C17H29N5O/c1-3-12(2)16(18)17(23)21-8-6-13(7-9-21)10-22-11-15(19-20-22)14-4-5-14/h11-14,16H,3-10,18H2,1-2H3/t12-,16-/m0/s1
• InChIKey: YAEIYGWFEUPJLE-LRDDRELGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0928835
• LogD (pH = 7.4): 0.49489293
• Log P: 1.6223959
• 摩尔折射率: 101.2996 cm^3
• 极化性: 35.007774 Å^3
• 极化表面积: 77.04 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: 4
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.37
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 6