3-(4-{[(1R,5S,6S)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl}-1H-pyrazol-1-yl)propanoic acid

• ChemBase编号: 448724
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: [C@H]12[C@H]([C@@H]1CN(C)C)CN(C2)Cc1cn(nc1)CCC(=O)O
• Canonical SMILES: CN(C[C@@H]1[C@@H]2[C@H]1CN(C2)Cc1cnn(c1)CCC(=O)O)C
• InChI: InChI=1S/C15H24N4O2/c1-17(2)8-12-13-9-18(10-14(12)13)6-11-5-16-19(7-11)4-3-15(20)21/h5,7,12-14H,3-4,6,8-10H2,1-2H3,(H,20,21)/t12-,13-,14+
• InChIKey: ILPYNAPQHFTOSP-ZSOGYDGISA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{[(1R,5S,6S)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl}-1H-pyrazol-1-yl)propanoic acid
• IUPAC传统名: 3-(4-{[(1R,5S,6S)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl}pyrazol-1-yl)propanoic acid
• 别名: 3-[4-({(1R*,5S*,6r)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hex-3-yl}methyl)-1H-pyrazol-1-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.6110463
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.6335263
• LogD (pH = 7.4): -3.8677177
• Log P: -2.9464076
• 摩尔折射率: 92.4962 cm^3
• 极化性: 31.348785 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.59
• LOG S: -2.9
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 7