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

• ChemBase编号: 378135
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: N1([C@H]2CN(Cc3c(C(=O)O)cccc3)C[C@@H](C1)CC2)CC1CCC1
• Canonical SMILES: OC(=O)c1ccccc1CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C20H28N2O2/c23-20(24)19-7-2-1-6-17(19)13-21-10-16-8-9-18(14-21)22(12-16)11-15-4-3-5-15/h1-2,6-7,15-16,18H,3-5,8-14H2,(H,23,24)/t16-,18+/m0/s1
• InChIKey: KSFTXVXLKZVPTE-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6949232
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.029077133
• LogD (pH = 7.4): 0.46275938
• Log P: 0.4516546
• 摩尔折射率: 96.2714 cm^3
• 极化性: 37.456703 Å^3
• 极化表面积: 43.78 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: 4
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.35
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5