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

• ChemBase编号: 853986
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2cnccc2)noc(c1)C
• Canonical SMILES: Cc1onc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C18H22N4O2/c1-13-7-17(20-24-13)18(23)22-11-15-4-5-16(22)12-21(10-15)9-14-3-2-6-19-8-14/h2-3,6-8,15-16H,4-5,9-12H2,1H3/t15-,16+/m0/s1
• InChIKey: QCPNXUPNEVLPGK-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(5-methyl-1,2-oxazole-3-carbonyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(5-methyl-1,2-oxazole-3-carbonyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(5-methyl-3-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): -1.0423005
• LogD (pH = 7.4): 0.6649955
• Log P: 1.1452017
• 摩尔折射率: 91.4767 cm^3
• 极化性: 34.426243 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.54
• LOG S: -1.13
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3