(3S,4S)-4-methyl-1-{1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carbonyl}piperidine-3,4-diol

• ChemBase编号: 714568
• 分子式: C15H25N5O3
• 平均质量: 323.3907
• 单一同位素质量: 323.19573969
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)N1C[C@@H]([C@](CC1)(O)C)O
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)N1CC[C@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C15H25N5O3/c1-15(23)6-7-19(9-13(15)21)14(22)12-8-20(18-17-12)11-4-2-10(16)3-5-11/h8,10-11,13,21,23H,2-7,9,16H2,1H3/t10-,11+,13-,15-/m0/s1
• InChIKey: RXQZMTDWDXVSAU-WJNVRWDZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-methyl-1-{1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carbonyl}piperidine-3,4-diol
• IUPAC传统名: (3S,4S)-4-methyl-1-{1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carbonyl}piperidine-3,4-diol
• 别名: (3S*,4S*)-1-{[1-(cis-4-aminocyclohexyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.466438
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.109818
• LogD (pH = 7.4): -3.8230624
• Log P: -1.0819154
• 摩尔折射率: 95.619 cm^3
• 极化性: 32.514427 Å^3
• 极化表面积: 117.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -2.38
• LOG S: -0.84
• 极化表面积: 117.5 Å^2
• 可自由旋转的化学键: 2