(1R,5S,6R)-3-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

• ChemBase编号: 457639
• 分子式: C14H21N3O2
• 平均质量: 263.33544
• 单一同位素质量: 263.16337693
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)O)CN(C2)Cc1c(nn(c1)CCC)C
• Canonical SMILES: CCCn1cc(c(n1)C)CN1C[C@@H]2[C@H](C1)[C@H]2C(=O)O
• InChI: InChI=1S/C14H21N3O2/c1-3-4-17-6-10(9(2)15-17)5-16-7-11-12(8-16)13(11)14(18)19/h6,11-13H,3-5,7-8H2,1-2H3,(H,18,19)/t11-,12+,13+
• InChIKey: ATXJFLYADKTPMS-ITGUQSILSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6R)-3-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
• IUPAC传统名: (1R,5S,6R)-3-[(3-methyl-1-propylpyrazol-4-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
• 别名: (1R*,5S*,6r)-3-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.497957
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9291627
• LogD (pH = 7.4): -1.9422313
• Log P: -1.9271684
• 摩尔折射率: 83.6891 cm^3
• 极化性: 27.826618 Å^3
• 极化表面积: 58.36 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: 4
• 质子供体: 1
• Log P: 0.5
• LOG S: -3.62
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5