(1R,2S,9R)-11-(5-propyl-1,2-oxazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

• ChemBase编号: 509594
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: c1(C(=O)N2C[C@@H]3[C@H]4N(C(=O)CCC4)C[C@@H](C2)C3)noc(c1)CCC
• Canonical SMILES: CCCc1onc(c1)C(=O)N1C[C@H]2C[C@H](C1)[C@H]1N(C2)C(=O)CCC1
• InChI: InChI=1S/C18H25N3O3/c1-2-4-14-8-15(19-24-14)18(23)20-9-12-7-13(11-20)16-5-3-6-17(22)21(16)10-12/h8,12-13,16H,2-7,9-11H2,1H3/t12?,13?,16-/m0/s1
• InChIKey: UWKFCNMLGWYFFG-ZUEPYMLJSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,9R)-11-(5-propyl-1,2-oxazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• IUPAC传统名: (1R,2S,9R)-11-(5-propyl-1,2-oxazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• 别名: (1R,5R,11aS)-3-[(5-propylisoxazol-3-yl)carbonyl]decahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1639105
• LogD (pH = 7.4): 1.163911
• Log P: 1.163911
• 摩尔折射率: 89.9227 cm^3
• 极化性: 33.935078 Å^3
• 极化表面积: 66.65 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: 4
• 质子供体: 0
• Log P: -0.25
• LOG S: -2.71
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3