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

• ChemBase编号: 704146
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(Cc3c(OCC(=O)O)cccc3)C[C@H](C1)CC2
• Canonical SMILES: OC(=O)COc1ccccc1CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C
• InChI: InChI=1S/C19H27N3O4/c1-20(2)19(25)22-10-14-7-8-16(12-22)21(9-14)11-15-5-3-4-6-17(15)26-13-18(23)24/h3-6,14,16H,7-13H2,1-2H3,(H,23,24)/t14-,16-/m1/s1
• InChIKey: PUZMHNQVMBWBME-GDBMZVCRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4629452
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7334001
• LogD (pH = 7.4): -1.8354146
• Log P: -1.7345829
• 摩尔折射率: 97.7613 cm^3
• 极化性: 37.894745 Å^3
• 极化表面积: 73.32 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: 5
• 质子供体: 1
• Log P: 1.49
• LOG S: -3.11
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 5