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

• ChemBase编号: 648463
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1([C@H]2CN(Cc3c(OCC(=O)O)cccc3)C[C@@H](C1)CC2)CC1CCC1
• Canonical SMILES: OC(=O)COc1ccccc1CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C21H30N2O3/c24-21(25)15-26-20-7-2-1-6-18(20)13-22-10-17-8-9-19(14-22)23(12-17)11-16-4-3-5-16/h1-2,6-7,16-17,19H,3-5,8-15H2,(H,24,25)/t17-,19+/m0/s1
• InChIKey: YPWNFFHNBWLRAB-PKOBYXMFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2620063
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.766008
• LogD (pH = 7.4): 0.10388864
• Log P: 0.114626005
• 摩尔折射率: 101.563 cm^3
• 极化性: 40.000454 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.67
• LOG S: -6.16
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7