4-{[(1R,5S,8R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl}-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 376697
• 分子式: C13H19N3O3
• 平均质量: 265.30826
• 单一同位素质量: 265.14264148
• SMILES: c1(c(n[nH]c1)C(=O)O)CN1C[C@H]2[C@H]([C@@H](C1)CC2)OC
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C13H19N3O3/c1-19-12-8-2-3-9(12)6-16(5-8)7-10-4-14-15-11(10)13(17)18/h4,8-9,12H,2-3,5-7H2,1H3,(H,14,15)(H,17,18)/t8-,9+,12+
• InChIKey: AFHXYOPRTLAIAV-GDGBQDQQSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(1R,5S,8R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl}-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-{[(1R,5S,8R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl}-1H-pyrazole-3-carboxylic acid
• 别名: 4-{[(8-syn)-8-methoxy-3-azabicyclo[3.2.1]oct-3-yl]methyl}-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0726929
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0130272
• LogD (pH = 7.4): -2.0469353
• Log P: -2.0131333
• 摩尔折射率: 70.6784 cm^3
• 极化性: 26.860027 Å^3
• 极化表面积: 78.45 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: -0.06
• LOG S: -1.08
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 4