1-{[(2R,5S)-5-[(1-methyl-1H-indazol-5-yl)methyl]oxolan-2-yl]methyl}piperidine-4-carboxylic acid

• ChemBase编号: 607772
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: n1n(c2c(c1)cc(C[C@H]1O[C@@H](CN3CCC(C(=O)O)CC3)CC1)cc2)C
• Canonical SMILES: OC(=O)C1CCN(CC1)C[C@H]1CC[C@H](O1)Cc1ccc2c(c1)cnn2C
• InChI: InChI=1S/C20H27N3O3/c1-22-19-5-2-14(10-16(19)12-21-22)11-17-3-4-18(26-17)13-23-8-6-15(7-9-23)20(24)25/h2,5,10,12,15,17-18H,3-4,6-9,11,13H2,1H3,(H,24,25)/t17-,18+/m0/s1
• InChIKey: OGDZQMMQBJCFIL-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(2R,5S)-5-[(1-methyl-1H-indazol-5-yl)methyl]oxolan-2-yl]methyl}piperidine-4-carboxylic acid
• IUPAC传统名: 1-{[(2R,5S)-5-[(1-methylindazol-5-yl)methyl]oxolan-2-yl]methyl}piperidine-4-carboxylic acid
• 别名: 1-({(2R*,5S*)-5-[(1-methyl-1H-indazol-5-yl)methyl]tetrahydrofuran-2-yl}methyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9488127
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5374345
• LogD (pH = 7.4): -0.5327821
• Log P: -0.5298122
• 摩尔折射率: 110.8936 cm^3
• 极化性: 39.687447 Å^3
• 极化表面积: 67.59 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: 5
• 质子供体: 1
• Log P: 2.06
• LOG S: -5.64
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5