(1S,5R)-6-methyl-3-{3-[5-(4-methylphenyl)furan-2-yl]propanoyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 854740
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: C1(=O)N([C@H]2CN(C(=O)CCc3oc(cc3)c3ccc(cc3)C)C[C@@H]1CC2)C
• Canonical SMILES: Cc1ccc(cc1)c1ccc(o1)CCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)C
• InChI: InChI=1S/C22H26N2O3/c1-15-3-5-16(6-4-15)20-11-9-19(27-20)10-12-21(25)24-13-17-7-8-18(14-24)23(2)22(17)26/h3-6,9,11,17-18H,7-8,10,12-14H2,1-2H3/t17-,18+/m0/s1
• InChIKey: QIQGZSRZOOTSKC-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-methyl-3-{3-[5-(4-methylphenyl)furan-2-yl]propanoyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-methyl-3-{3-[5-(4-methylphenyl)furan-2-yl]propanoyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-methyl-3-{3-[5-(4-methylphenyl)-2-furyl]propanoyl}-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): 2.438629
• LogD (pH = 7.4): 2.4386292
• Log P: 2.4386292
• 摩尔折射率: 103.7267 cm^3
• 极化性: 41.121895 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.19
• LOG S: -4.6
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 4