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

• ChemBase编号: 819447
• 分子式: C20H30N2O4
• 平均质量: 362.4632
• 单一同位素质量: 362.22055745
• SMILES: N1(C[C@@H]2N(C[C@H](C1)CC2)CCC)Cc1cc(OCC(=O)O)c(cc1)OC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(c(c1)OCC(=O)O)OC
• InChI: InChI=1S/C20H30N2O4/c1-3-8-22-12-16-4-6-17(22)13-21(11-16)10-15-5-7-18(25-2)19(9-15)26-14-20(23)24/h5,7,9,16-17H,3-4,6,8,10-14H2,1-2H3,(H,23,24)/t16-,17+/m0/s1
• InChIKey: RVSYXVSSBXGUNF-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1303675
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8465265
• LogD (pH = 7.4): -0.37562954
• Log P: -0.3873883
• 摩尔折射率: 100.7558 cm^3
• 极化性: 39.569984 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.1
• LOG S: -5.71
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 8