2-(2-methoxy-5-{[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl}phenoxy)acetic acid

• ChemBase编号: 743377
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: N1([C@H]2CN(Cc3cc(OCC(=O)O)c(cc3)OC)CC[C@@H]1CC2)C
• Canonical SMILES: COc1ccc(cc1OCC(=O)O)CN1CC[C@H]2N([C@@H](C1)CC2)C
• InChI: InChI=1S/C18H26N2O4/c1-19-14-4-5-15(19)11-20(8-7-14)10-13-3-6-16(23-2)17(9-13)24-12-18(21)22/h3,6,9,14-15H,4-5,7-8,10-12H2,1-2H3,(H,21,22)/t14-,15+/m0/s1
• InChIKey: VJQOBXJNILGLRT-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxy-5-{[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl}phenoxy)acetic acid
• IUPAC传统名: 2-methoxy-5-{[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl}phenoxyacetic acid
• 别名: (2-methoxy-5-{[(1R*,6S*)-9-methyl-3,9-diazabicyclo[4.2.1]non-3-yl]methyl}phenoxy)acetic acid

理论计算性质

JChem

• LogD (pH = 5.5): -1.2786998
• LogD (pH = 7.4): -1.2234113
• Log P: -1.2236562
• 摩尔折射率: 91.4086 cm^3
• 极化性: 35.892838 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.115814
• 质子受体: 6
• 质子供体: 1

Provided by Chembridge

• Log P: 1.03
• LOG S: -4.59
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1