(1S,5R)-6-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 606441
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2cnccc2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1)C
• InChI: InChI=1S/C21H28N4O2/c1-15(2)8-18-9-20(27-23-18)21(26)25-13-17-5-6-19(25)14-24(12-17)11-16-4-3-7-22-10-16/h3-4,7,9-10,15,17,19H,5-6,8,11-14H2,1-2H3/t17-,19+/m0/s1
• InChIKey: VLMHUECTDZXINV-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(3-isobutyl-5-isoxazolyl)carbonyl]-3-(3-pyridinylmethyl)-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): -0.011199117
• LogD (pH = 7.4): 1.6514488
• Log P: 2.043285
• 摩尔折射率: 104.9445 cm^3
• 极化性: 39.93745 Å^3
• 极化表面积: 62.47 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: 0.67
• LOG S: -1.16
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5