methyl (2R,4S)-4-hydroxy-1-(3,4,7-trimethyl-1H-indole-2-carbonyl)piperidine-2-carboxylate

• ChemBase编号: 641097
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: c1(C(=O)N2[C@@H](C(=O)OC)C[C@H](CC2)O)c(c2c([nH]1)c(ccc2C)C)C
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1C(=O)c1[nH]c2c(c1C)c(C)ccc2C
• InChI: InChI=1S/C19H24N2O4/c1-10-5-6-11(2)16-15(10)12(3)17(20-16)18(23)21-8-7-13(22)9-14(21)19(24)25-4/h5-6,13-14,20,22H,7-9H2,1-4H3/t13-,14+/m0/s1
• InChIKey: PFVXDSCFNLJGLP-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4S)-4-hydroxy-1-(3,4,7-trimethyl-1H-indole-2-carbonyl)piperidine-2-carboxylate
• IUPAC传统名: methyl (2R,4S)-4-hydroxy-1-(3,4,7-trimethyl-1H-indole-2-carbonyl)piperidine-2-carboxylate
• 别名: methyl (2R*,4S*)-4-hydroxy-1-[(3,4,7-trimethyl-1H-indol-2-yl)carbonyl]piperidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 14.1359005
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9841588
• LogD (pH = 7.4): 1.9841588
• Log P: 1.9841588
• 摩尔折射率: 95.3407 cm^3
• 极化性: 37.21039 Å^3
• 极化表面积: 82.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.83
• LOG S: -3.28
• 极化表面积: 82.63 Å^2
• 可自由旋转的化学键: 3