(1S,5R)-3-(dimethyl-1,2-oxazole-4-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 610156
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)Cc2ncccc2)c(onc1C)C
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccn1)CN(C2)C(=O)c1c(C)noc1C
• InChI: InChI=1S/C19H22N4O3/c1-12-17(13(2)26-21-12)19(25)22-9-14-6-7-16(11-22)23(18(14)24)10-15-5-3-4-8-20-15/h3-5,8,14,16H,6-7,9-11H2,1-2H3/t14-,16+/m0/s1
• InChIKey: NKPNPZULBNVGFX-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(dimethyl-1,2-oxazole-4-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(dimethyl-1,2-oxazole-4-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(3,5-dimethyl-4-isoxazolyl)carbonyl]-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.29497546
• LogD (pH = 7.4): 0.31243
• Log P: 0.31265748
• 摩尔折射率: 95.5912 cm^3
• 极化性: 35.908424 Å^3
• 极化表面积: 79.54 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: -0.86
• LOG S: -1.06
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 3