2-{4-chloro-2-[(1S,5S)-3,6-diazabicyclo[3.2.2]nonan-3-ylmethyl]phenoxy}acetic acid

• ChemBase编号: 399163
• 分子式: C16H21ClN2O3
• 平均质量: 324.80254
• 单一同位素质量: 324.12407022
• SMILES: N1(Cc2c(OCC(=O)O)ccc(c2)Cl)C[C@@H]2CN[C@H](C1)CC2
• Canonical SMILES: OC(=O)COc1ccc(cc1CN1C[C@@H]2CC[C@H](C1)CN2)Cl
• InChI: InChI=1S/C16H21ClN2O3/c17-13-2-4-15(22-10-16(20)21)12(5-13)8-19-7-11-1-3-14(9-19)18-6-11/h2,4-5,11,14,18H,1,3,6-10H2,(H,20,21)/t11-,14-/m0/s1
• InChIKey: AWWOVHINWCHFPH-FZMZJTMJSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-chloro-2-[(1S,5S)-3,6-diazabicyclo[3.2.2]nonan-3-ylmethyl]phenoxy}acetic acid
• IUPAC传统名: 4-chloro-2-[(1S,5S)-3,6-diazabicyclo[3.2.2]nonan-3-ylmethyl]phenoxyacetic acid
• 别名: {4-chloro-2-[(1S*,5S*)-3,6-diazabicyclo[3.2.2]non-3-ylmethyl]phenoxy}acetic acid

理论计算性质

JChem

• Acid pKa: 3.1244242
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.75746834
• LogD (pH = 7.4): -0.6023324
• Log P: -0.6036853
• 摩尔折射率: 84.5301 cm^3
• 极化性: 33.41012 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: 1.92
• LOG S: -5.28
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5