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

• ChemBase编号: 674961
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: N1(Cc2c(OCC(=O)O)cccc2)[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: OC(=O)COc1ccccc1CN1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C21H28N4O3/c1-15-19(23-14-22-15)12-24-8-16-6-7-18(11-24)25(9-16)10-17-4-2-3-5-20(17)28-13-21(26)27/h2-5,14,16,18H,6-13H2,1H3,(H,22,23)(H,26,27)/t16-,18+/m0/s1
• InChIKey: KAHSMDJJZMYROE-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3674488
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3098385
• LogD (pH = 7.4): -1.4102871
• Log P: -1.4300406
• 摩尔折射率: 107.0564 cm^3
• 极化性: 41.54137 Å^3
• 极化表面积: 81.69 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: 6
• 质子供体: 2
• Log P: 0.77
• LOG S: -4.73
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 7