2-(4-chloro-2-{[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl}phenoxy)acetic acid

• ChemBase编号: 365679
• 分子式: C17H23ClN2O3
• 平均质量: 338.82912
• 单一同位素质量: 338.13972029
• SMILES: N1([C@H]2CN(Cc3c(OCC(=O)O)ccc(c3)Cl)CC[C@@H]1CC2)C
• Canonical SMILES: OC(=O)COc1ccc(cc1CN1CC[C@H]2N([C@@H](C1)CC2)C)Cl
• InChI: InChI=1S/C17H23ClN2O3/c1-19-14-3-4-15(19)10-20(7-6-14)9-12-8-13(18)2-5-16(12)23-11-17(21)22/h2,5,8,14-15H,3-4,6-7,9-11H2,1H3,(H,21,22)/t14-,15+/m0/s1
• InChIKey: OARRGXLJPWIUKY-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-2-{[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl}phenoxy)acetic acid
• IUPAC传统名: 4-chloro-2-{[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl}phenoxyacetic acid
• 别名: (4-chloro-2-{[(1R*,6S*)-9-methyl-3,9-diazabicyclo[4.2.1]non-3-yl]methyl}phenoxy)acetic acid

理论计算性质

JChem

• Acid pKa: 3.1679504
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.50029796
• LogD (pH = 7.4): -0.4620531
• Log P: -0.46156934
• 摩尔折射率: 89.7502 cm^3
• 极化性: 35.24507 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 1.9
• LOG S: -5.36
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5