methyl (2R,4S)-1-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}-4-hydroxypiperidine-2-carboxylate

• ChemBase编号: 775317
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: n1(n2cnnc2)c(cc(c1C)CN1[C@@H](C(=O)OC)C[C@H](CC1)O)C
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1Cc1cc(n(c1C)n1cnnc1)C
• InChI: InChI=1S/C16H23N5O3/c1-11-6-13(12(2)21(11)20-9-17-18-10-20)8-19-5-4-14(22)7-15(19)16(23)24-3/h6,9-10,14-15,22H,4-5,7-8H2,1-3H3/t14-,15+/m0/s1
• InChIKey: MDWMPVUSKYSSDJ-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4S)-1-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}-4-hydroxypiperidine-2-carboxylate
• IUPAC传统名: methyl (2R,4S)-1-{[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]methyl}-4-hydroxypiperidine-2-carboxylate
• 别名: methyl (2R*,4S*)-1-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}-4-hydroxypiperidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.147899
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.239436
• LogD (pH = 7.4): -1.4825034
• Log P: -1.455541
• 摩尔折射率: 94.4326 cm^3
• 极化性: 34.03665 Å^3
• 极化表面积: 85.41 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: 6
• 质子供体: 1
• Log P: -0.09
• LOG S: -1.86
• 极化表面积: 85.41 Å^2
• 可自由旋转的化学键: 5