N,N-dimethyl-2-[(1S,5R)-6-(5-methyl-1,2-oxazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide

• ChemBase编号: 541874
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: c1(C(=O)N2[C@H]3CN(CC(=O)N(C)C)C[C@@H](C2)CC3)noc(c1)C
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1noc(c1)C
• InChI: InChI=1S/C16H24N4O3/c1-11-6-14(17-23-11)16(22)20-8-12-4-5-13(20)9-19(7-12)10-15(21)18(2)3/h6,12-13H,4-5,7-10H2,1-3H3/t12-,13+/m0/s1
• InChIKey: LQMNIASHCALACU-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-6-(5-methyl-1,2-oxazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-6-(5-methyl-1,2-oxazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• 别名: N,N-dimethyl-2-{(1S*,5R*)-6-[(5-methyl-3-isoxazolyl)carbonyl]-3,6-diazabicyclo[3.2.2]non-3-yl}acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8301576
• LogD (pH = 7.4): -0.41328597
• Log P: -0.24320616
• 摩尔折射率: 86.7212 cm^3
• 极化性: 32.517895 Å^3
• 极化表面积: 69.89 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: -1.19
• LOG S: -1.83
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 3