2-{2-[(1R,5R)-3-azabicyclo[3.3.1]nonan-3-ylmethyl]-4-(pyrazin-2-yl)phenoxy}acetic acid

• ChemBase编号: 378226
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(Cc2cc(c3nccnc3)ccc2OCC(=O)O)C[C@H]2C[C@H](C1)CCC2
• Canonical SMILES: OC(=O)COc1ccc(cc1CN1C[C@@H]2CCC[C@@H](C1)C2)c1cnccn1
• InChI: InChI=1S/C21H25N3O3/c25-21(26)14-27-20-5-4-17(19-10-22-6-7-23-19)9-18(20)13-24-11-15-2-1-3-16(8-15)12-24/h4-7,9-10,15-16H,1-3,8,11-14H2,(H,25,26)
• InChIKey: PBDWDXSLGWKXJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(1R,5R)-3-azabicyclo[3.3.1]nonan-3-ylmethyl]-4-(pyrazin-2-yl)phenoxy}acetic acid
• IUPAC传统名: 2-[(1R,5R)-3-azabicyclo[3.3.1]nonan-3-ylmethyl]-4-(pyrazin-2-yl)phenoxyacetic acid
• 别名: {2-[(1R*,5R*)-3-azabicyclo[3.3.1]non-3-ylmethyl]-4-pyrazin-2-ylphenoxy}acetic acid

理论计算性质

JChem

• Acid pKa: 3.1340268
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.33841756
• LogD (pH = 7.4): -0.34350774
• Log P: -0.33754316
• 摩尔折射率: 101.4829 cm^3
• 极化性: 40.99215 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.37
• LOG S: -5.97
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 6