(1S,5R)-3-[(4-methoxyphenyl)methyl]-6-(3-methyl-1,2-oxazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 708403
• 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)Cc2ccc(cc2)OC)onc(c1)C
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1onc(c1)C
• InChI: InChI=1S/C20H25N3O3/c1-14-9-19(26-21-14)20(24)23-12-16-3-6-17(23)13-22(11-16)10-15-4-7-18(25-2)8-5-15/h4-5,7-9,16-17H,3,6,10-13H2,1-2H3/t16-,17+/m0/s1
• InChIKey: ORVKZYZNNGWFCU-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-(3-methyl-1,2-oxazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-(3-methyl-1,2-oxazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(4-methoxybenzyl)-6-[(3-methyl-5-isoxazolyl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.63612705
• LogD (pH = 7.4): 1.1015184
• Log P: 1.6711625
• 摩尔折射率: 99.7881 cm^3
• 极化性: 37.836716 Å^3
• 极化表面积: 58.81 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: 0
• Log P: 0.67
• LOG S: -2.36
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4