methyl 1-[(3R,5S)-5-[4-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase编号: 512469
• 分子式: C15H23N5O5
• 平均质量: 353.37362
• 单一同位素质量: 353.16991886
• SMILES: c1(nnn(c1)[C@@H]1C[C@@H](C(=O)N2CCC(CC2)(O)CO)NC1)C(=O)OC
• Canonical SMILES: OCC1(O)CCN(CC1)C(=O)[C@H]1NC[C@@H](C1)n1nnc(c1)C(=O)OC
• InChI: InChI=1S/C15H23N5O5/c1-25-14(23)12-8-20(18-17-12)10-6-11(16-7-10)13(22)19-4-2-15(24,9-21)3-5-19/h8,10-11,16,21,24H,2-7,9H2,1H3/t10-,11+/m1/s1
• InChIKey: MDTQPWXGXXRZIW-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(3R,5S)-5-[4-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC传统名: methyl 1-[(3R,5S)-5-[4-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• 别名: methyl 1-((3R,5S)-5-{[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]carbonyl}pyrrolidin-3-yl)-1H-1,2,3-triazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 13.806474
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -5.4010377
• LogD (pH = 7.4): -3.9971364
• Log P: -2.3245687
• 摩尔折射率: 97.6144 cm^3
• 极化性: 33.652866 Å^3
• 极化表面积: 129.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 3
• Log P: -2.34
• LOG S: -1.09
• 极化表面积: 129.81 Å^2
• 可自由旋转的化学键: 5