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

• ChemBase编号: 655520
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)CCCc2ccccc2)cc(no1)C1CC1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1)c1onc(c1)C1CC1
• InChI: InChI=1S/C23H29N3O2/c27-23(22-13-21(24-28-22)19-9-10-19)26-15-18-8-11-20(26)16-25(14-18)12-4-7-17-5-2-1-3-6-17/h1-3,5-6,13,18-20H,4,7-12,14-16H2/t18-,20+/m0/s1
• InChIKey: VKFUQXLVNQAPTR-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3-cyclopropyl-1,2-oxazole-5-carbonyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(3-cyclopropyl-1,2-oxazole-5-carbonyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(3-cyclopropylisoxazol-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): 0.31140703
• LogD (pH = 7.4): 2.0145783
• Log P: 3.3418598
• 摩尔折射率: 110.0801 cm^3
• 极化性: 41.870537 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: 2.36
• LOG S: -3.98
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6