(1R,5R)-6-benzyl-3-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 598704
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)Cc2ccccc2)cc(no1)C(C)C
• Canonical SMILES: CC(c1noc(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1)C
• InChI: InChI=1S/C21H27N3O2/c1-15(2)19-10-20(26-22-19)21(25)24-13-17-8-9-18(14-24)23(12-17)11-16-6-4-3-5-7-16/h3-7,10,15,17-18H,8-9,11-14H2,1-2H3/t17-,18-/m1/s1
• InChIKey: NTHVSRAAJJJTTO-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-benzyl-3-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-benzyl-3-(3-isopropyl-1,2-oxazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-benzyl-3-[(3-isopropylisoxazol-5-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6299616
• LogD (pH = 7.4): 2.3910732
• Log P: 3.072356
• 摩尔折射率: 102.5263 cm^3
• 极化性: 38.98952 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 1.63
• LOG S: -3.17
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4