{3-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-5-methyl-1,2-oxazol-4-yl}methanol

• ChemBase编号: 638410
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2ccccc2)c(c(on1)C)CO
• Canonical SMILES: OCc1c(C)onc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C20H25N3O3/c1-14-18(13-24)19(21-26-14)20(25)23-11-16-7-8-17(23)12-22(10-16)9-15-5-3-2-4-6-15/h2-6,16-17,24H,7-13H2,1H3/t16-,17+/m0/s1
• InChIKey: LCHWIFFBGXBERB-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: {3-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-5-methyl-1,2-oxazol-4-yl}methanol
• IUPAC传统名: {3-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-5-methyl-1,2-oxazol-4-yl}methanol
• 别名: (3-{[(1S*,5R*)-3-benzyl-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-5-methyl-4-isoxazolyl)methanol

理论计算性质

JChem

• Acid pKa: 13.636588
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1383903
• LogD (pH = 7.4): 0.632283
• Log P: 1.5955243
• 摩尔折射率: 100.4495 cm^3
• 极化性: 37.779545 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.23
• LOG S: -2.9
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 4