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

• ChemBase编号: 563927
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)CCCc2ccccc2)cc(no1)C(C)C
• Canonical SMILES: CC(c1noc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1)C
• InChI: InChI=1S/C23H31N3O2/c1-17(2)21-13-22(28-24-21)23(27)26-15-19-10-11-20(26)16-25(14-19)12-6-9-18-7-4-3-5-8-18/h3-5,7-8,13,17,19-20H,6,9-12,14-16H2,1-2H3/t19-,20+/m0/s1
• InChIKey: XQUVJZUHULZVQM-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(3-phenylpropyl)-6-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(3-isopropyl-1,2-oxazole-5-carbonyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(3-isopropylisoxazol-5-yl)carbonyl]-3-(3-phenylpropyl)-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): 0.774837
• LogD (pH = 7.4): 2.4778807
• Log P: 3.8055859
• 摩尔折射率: 111.8823 cm^3
• 极化性: 42.59878 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.65
• LOG S: -4.25
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6