2-(4-{[(1R,5S,8S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl}phenoxy)acetic acid

• ChemBase编号: 576176
• 分子式: C17H23NO4
• 平均质量: 305.36882
• 单一同位素质量: 305.16270822
• SMILES: N1(C[C@@H]2[C@@H]([C@H](C1)CC2)OC)Cc1ccc(OCC(=O)O)cc1
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)OCC(=O)O
• InChI: InChI=1S/C17H23NO4/c1-21-17-13-4-5-14(17)10-18(9-13)8-12-2-6-15(7-3-12)22-11-16(19)20/h2-3,6-7,13-14,17H,4-5,8-11H2,1H3,(H,19,20)/t13-,14+,17+
• InChIKey: MPAVEKMYKUXXEA-HALDLXJZSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[(1R,5S,8S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl}phenoxy)acetic acid
• IUPAC传统名: 4-{[(1R,5S,8S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl}phenoxyacetic acid
• 别名: (4-{[(8-syn)-8-methoxy-3-azabicyclo[3.2.1]oct-3-yl]methyl}phenoxy)acetic acid

理论计算性质

JChem

• Acid pKa: 3.199445
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0409161
• LogD (pH = 7.4): -1.0625061
• Log P: -1.040354
• 摩尔折射率: 82.6546 cm^3
• 极化性: 32.541187 Å^3
• 极化表面积: 59.0 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: 1.48
• LOG S: -4.76
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6