2-(4-{[(1S,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}phenoxy)acetic acid

• ChemBase编号: 487689
• 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)Cc1ccc(OCC(=O)O)cc1)CC=C(C)C
• Canonical SMILES: CC(=CCN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)OCC(=O)O)C
• InChI: InChI=1S/C21H30N2O3/c1-16(2)9-10-23-13-18-3-6-19(23)14-22(12-18)11-17-4-7-20(8-5-17)26-15-21(24)25/h4-5,7-9,18-19H,3,6,10-15H2,1-2H3,(H,24,25)/t18-,19+/m0/s1
• InChIKey: BQFKIWWURJHSQS-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[(1S,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}phenoxy)acetic acid
• IUPAC传统名: 4-{[(1S,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}phenoxyacetic acid
• 别名: (4-{[(1S*,5R*)-6-(3-methyl-2-buten-1-yl)-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}phenoxy)acetic acid

理论计算性质

JChem

• Acid pKa: 3.1082978
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.18240401
• LogD (pH = 7.4): 0.25159696
• Log P: 0.24941687
• 摩尔折射率: 104.1382 cm^3
• 极化性: 40.488464 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: 3.04
• LOG S: -6.48
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7