(2R,4S)-1-[(1-tert-butyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-hydroxypiperidine-2-carboxylic acid

• ChemBase编号: 435504
• 分子式: C16H27N3O3
• 平均质量: 309.40388
• 单一同位素质量: 309.20524174
• SMILES: c1(c(n(nc1C)C(C)(C)C)C)CN1[C@@H](C(=O)O)C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN([C@H](C1)C(=O)O)Cc1c(C)nn(c1C)C(C)(C)C
• InChI: InChI=1S/C16H27N3O3/c1-10-13(11(2)19(17-10)16(3,4)5)9-18-7-6-12(20)8-14(18)15(21)22/h12,14,20H,6-9H2,1-5H3,(H,21,22)/t12-,14+/m0/s1
• InChIKey: XSNZQLXWWMTCAV-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4S)-1-[(1-tert-butyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-hydroxypiperidine-2-carboxylic acid
• IUPAC传统名: (2R,4S)-1-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl]-4-hydroxypiperidine-2-carboxylic acid
• 别名: (2R*,4S*)-1-[(1-tert-butyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-hydroxypiperidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.3486269
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9880406
• LogD (pH = 7.4): -2.0060656
• Log P: -1.988185
• 摩尔折射率: 96.6051 cm^3
• 极化性: 32.786648 Å^3
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.26
• LOG S: -3.31
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 4