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

• ChemBase编号: 440999
• 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)Cc2ncccc2)noc(c1)C(C)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)c1noc(c1)C(C)C
• InChI: InChI=1S/C20H26N4O2/c1-14(2)19-9-18(22-26-19)20(25)24-11-15-6-7-17(24)13-23(10-15)12-16-5-3-4-8-21-16/h3-5,8-9,14-15,17H,6-7,10-13H2,1-2H3/t15-,17+/m0/s1
• InChIKey: OTFBRVYTMOBFCQ-DOTOQJQBSA-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-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(5-isopropyl-1,2-oxazole-3-carbonyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(5-isopropyl-3-isoxazolyl)carbonyl]-3-(2-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): 0.6624298
• LogD (pH = 7.4): 1.9847903
• Log P: 2.114169
• 摩尔折射率: 99.9501 cm^3
• 极化性: 38.10158 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

Provided by Chembridge

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