1-[(1S,5R)-6-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 606104
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)C)C[C@@H](C2)CC3)noc(c1)C(C)C
• Canonical SMILES: CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C16H23N3O3/c1-10(2)15-6-14(17-22-15)16(21)19-8-12-4-5-13(19)9-18(7-12)11(3)20/h6,10,12-13H,4-5,7-9H2,1-3H3/t12-,13+/m0/s1
• InChIKey: AAUSUTCESAHAOV-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7527904
• LogD (pH = 7.4): 0.7527906
• Log P: 0.7527906
• 摩尔折射率: 82.2878 cm^3
• 极化性: 30.987562 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.26
• LOG S: -2.52
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 2