methyl (2R,4S)-1-(1,5-dimethyl-1H-indazole-3-carbonyl)-4-hydroxypiperidine-2-carboxylate

• ChemBase编号: 823906
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: c1(nn(c2c1cc(cc2)C)C)C(=O)N1[C@@H](C(=O)OC)C[C@H](CC1)O
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1C(=O)c1nn(c2c1cc(C)cc2)C
• InChI: InChI=1S/C17H21N3O4/c1-10-4-5-13-12(8-10)15(18-19(13)2)16(22)20-7-6-11(21)9-14(20)17(23)24-3/h4-5,8,11,14,21H,6-7,9H2,1-3H3/t11-,14+/m0/s1
• InChIKey: WSUNWZAOSQEOCY-SMDDNHRTSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4S)-1-(1,5-dimethyl-1H-indazole-3-carbonyl)-4-hydroxypiperidine-2-carboxylate
• IUPAC传统名: methyl (2R,4S)-1-(1,5-dimethylindazole-3-carbonyl)-4-hydroxypiperidine-2-carboxylate
• 别名: methyl (2R*,4S*)-1-[(1,5-dimethyl-1H-indazol-3-yl)carbonyl]-4-hydroxypiperidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.146307
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.77114093
• LogD (pH = 7.4): 0.7711411
• Log P: 0.7711411
• 摩尔折射率: 99.1534 cm^3
• 极化性: 34.576183 Å^3
• 极化表面积: 84.66 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: 5
• 质子供体: 1
• Log P: 0.45
• LOG S: -2.0
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 3