(1S,5R)-3-(2,5-dimethylfuran-3-carbonyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 567086
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)CC=C(C)C)c(oc(c1)C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1cc(oc1C)C)C
• InChI: InChI=1S/C19H26N2O3/c1-12(2)7-8-21-16-6-5-15(18(21)22)10-20(11-16)19(23)17-9-13(3)24-14(17)4/h7,9,15-16H,5-6,8,10-11H2,1-4H3/t15-,16+/m0/s1
• InChIKey: BUGWGYWTVKGTHV-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2,5-dimethylfuran-3-carbonyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(2,5-dimethylfuran-3-carbonyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(2,5-dimethyl-3-furoyl)-6-(3-methyl-2-buten-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

Provided by Chembridge

• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0
• Log P: 2.81
• LOG S: -4.01

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9295219
• LogD (pH = 7.4): 1.9295223
• Log P: 1.9295223
• 摩尔折射率: 94.4055 cm^3
• 极化性: 35.18439 Å^3
• 极化表面积: 53.76 Å^2