5-{[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-2-methoxybenzoic acid

• ChemBase编号: 833990
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1cc(C(=O)O)c(cc1)OC)CC1CCC1
• Canonical SMILES: COc1ccc(cc1C(=O)O)CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C21H30N2O3/c1-26-20-8-6-16(9-19(20)21(24)25)10-22-11-17-5-7-18(14-22)23(13-17)12-15-3-2-4-15/h6,8-9,15,17-18H,2-5,7,10-14H2,1H3,(H,24,25)/t17-,18+/m0/s1
• InChIKey: MYERTFXKQATNJA-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-2-methoxybenzoic acid
• IUPAC传统名: 5-{[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-2-methoxybenzoic acid
• 别名: 5-{[(1S*,5R*)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}-2-methoxybenzoic acid

理论计算性质

JChem

• Acid pKa: 3.6068177
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.12140995
• LogD (pH = 7.4): 0.30666202
• Log P: 0.29919216
• 摩尔折射率: 102.7346 cm^3
• 极化性: 39.973293 Å^3
• 极化表面积: 53.01 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: 2.83
• LOG S: -4.23
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6