1-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-4-(2-fluoro-5-methylphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 427558
• 分子式: C19H25FN2O3
• 平均质量: 348.4118032
• 单一同位素质量: 348.18492089
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)CN1CCC(Oc2c(ccc(c2)C)F)(C(=O)O)CC1
• Canonical SMILES: Cc1ccc(c(c1)OC1(CCN(CC1)C[C@@H]1[C@@H]2[C@H]1CNC2)C(=O)O)F
• InChI: InChI=1S/C19H25FN2O3/c1-12-2-3-16(20)17(8-12)25-19(18(23)24)4-6-22(7-5-19)11-15-13-9-21-10-14(13)15/h2-3,8,13-15,21H,4-7,9-11H2,1H3,(H,23,24)/t13-,14+,15+
• InChIKey: XUWSEJYFIMGTFB-FICVDOATSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-4-(2-fluoro-5-methylphenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-4-(2-fluoro-5-methylphenoxy)piperidine-4-carboxylic acid
• 别名: 1-[(1R*,5S*,6r)-3-azabicyclo[3.1.0]hex-6-ylmethyl]-4-(2-fluoro-5-methylphenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3099673
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.1778193
• LogD (pH = 7.4): -2.906231
• Log P: -0.93660563
• 摩尔折射率: 92.2677 cm^3
• 极化性: 35.93578 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 2.2
• LOG S: -5.69
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5