(1S,5R)-3-benzoyl-6-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 483109
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)c4ccccc4)C[C@@H](C2)CC3)cc(oc1C)C(C)C
• Canonical SMILES: O=C(c1cc(oc1C)C(C)C)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1
• InChI: InChI=1S/C23H28N2O3/c1-15(2)21-11-20(16(3)28-21)23(27)25-13-17-9-10-19(25)14-24(12-17)22(26)18-7-5-4-6-8-18/h4-8,11,15,17,19H,9-10,12-14H2,1-3H3/t17-,19+/m0/s1
• InChIKey: SYKNVRRSFRWBRF-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-benzoyl-6-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-benzoyl-6-(5-isopropyl-2-methylfuran-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-benzoyl-6-(5-isopropyl-2-methyl-3-furoyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1963758
• LogD (pH = 7.4): 3.196376
• Log P: 3.196376
• 摩尔折射率: 109.5514 cm^3
• 极化性: 41.106674 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: 2.85
• LOG S: -4.41
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 3