benzyl (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate

• ChemBase编号: 331826
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(C(=O)OCc3ccccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C)OCc1ccccc1
• InChI: InChI=1S/C21H27N3O3/c1-15-20(16(2)27-22-15)13-23-10-18-8-9-19(12-23)24(11-18)21(25)26-14-17-6-4-3-5-7-17/h3-7,18-19H,8-14H2,1-2H3/t18-,19+/m0/s1
• InChIKey: AVMYTXHBCOHJHY-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.38335925
• LogD (pH = 7.4): 2.0982194
• Log P: 2.5979838
• 摩尔折射率: 104.1628 cm^3
• 极化性: 39.81449 Å^3
• 极化表面积: 58.81 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: 0
• Log P: 2.63
• LOG S: -3.13
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5