2-methoxy-5-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-ylmethyl]benzoic acid

• ChemBase编号: 429854
• 分子式: C19H25NO3
• 平均质量: 315.4067
• 单一同位素质量: 315.18344367
• SMILES: N1([C@@H]2C[C@H]3C[C@H](C1)C[C@@H](C2)C3)Cc1cc(C(=O)O)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1C(=O)O)CN1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3
• InChI: InChI=1S/C19H25NO3/c1-23-18-3-2-12(9-17(18)19(21)22)10-20-11-15-5-13-4-14(6-15)8-16(20)7-13/h2-3,9,13-16H,4-8,10-11H2,1H3,(H,21,22)/t13-,14+,15+,16-
• InChIKey: DCJIQIAOTDSPOX-SYMSYNOKSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.1^3,^8]undecan-4-ylmethyl]benzoic acid
• IUPAC传统名: 2-methoxy-5-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.1^3,^8]undecan-4-ylmethyl]benzoic acid
• 别名: 5-[(1R*,3s,6r,8S*)-4-azatricyclo[4.3.1.1~3,8~]undec-4-ylmethyl]-2-methoxybenzoic acid

理论计算性质

JChem

• Acid pKa: 3.6163692
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4851322
• LogD (pH = 7.4): 0.44604525
• Log P: 0.4870414
• 摩尔折射率: 89.3693 cm^3
• 极化性: 34.763733 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.43
• LOG S: -4.43
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4