2-(2-{[(1R,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenoxy)acetic acid

• ChemBase编号: 471462
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2N(Cc3c(OCC(=O)O)cccc3)C[C@H](C1)CC2
• Canonical SMILES: OC(=O)COc1ccccc1CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1
• InChI: InChI=1S/C21H28N2O4/c24-20(25)14-27-19-7-2-1-4-17(19)12-22-10-15-8-9-18(22)13-23(11-15)21(26)16-5-3-6-16/h1-2,4,7,15-16,18H,3,5-6,8-14H2,(H,24,25)/t15-,18-/m1/s1
• InChIKey: ZWAHRXAWYCKTIO-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[(1R,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenoxy)acetic acid
• IUPAC传统名: 2-{[(1R,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenoxyacetic acid
• 别名: (2-{[(1R*,5R*)-3-(cyclobutylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}phenoxy)acetic acid

理论计算性质

JChem

• Acid pKa: 3.4629595
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.623351
• LogD (pH = 7.4): -0.7195117
• Log P: -0.62431103
• 摩尔折射率: 101.2914 cm^3
• 极化性: 39.698826 Å^3
• 极化表面积: 70.08 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: 5
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.59
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6