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

• ChemBase编号: 513200
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2cnccc2)noc(c1)C(C)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1)c1noc(c1)C(C)C
• InChI: InChI=1S/C20H26N4O2/c1-14(2)19-8-18(22-26-19)20(25)24-12-16-5-6-17(24)13-23(11-16)10-15-4-3-7-21-9-15/h3-4,7-9,14,16-17H,5-6,10-13H2,1-2H3/t16-,17+/m0/s1
• InChIKey: ADECILFALQHYQZ-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 100.4723 cm^3
• 极化性: 38.10075 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.15082084
• LogD (pH = 7.4): 1.555303
• Log P: 2.032697

Provided by Chembridge

• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 0.34
• LOG S: -2.08