(1S,5R)-6-(cyclobutylmethyl)-3-(2-methylfuran-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 839568
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: N1(C(=O)c2c(occ2)C)C[C@H]2C(=O)N([C@@H](C1)CC2)CC1CCC1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CCC1)CN(C2)C(=O)c1ccoc1C
• InChI: InChI=1S/C18H24N2O3/c1-12-16(7-8-23-12)18(22)19-10-14-5-6-15(11-19)20(17(14)21)9-13-3-2-4-13/h7-8,13-15H,2-6,9-11H2,1H3/t14-,15+/m0/s1
• InChIKey: WAKMUNYAMRLLMW-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-(2-methylfuran-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-(2-methylfuran-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-(2-methyl-3-furoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5938601
• LogD (pH = 7.4): 1.5938607
• Log P: 1.5938607
• 摩尔折射率: 86.6806 cm^3
• 极化性: 32.949 Å^3
• 极化表面积: 53.76 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: 3
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.1
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 3