(1R,6S)-3-[5-(4-methoxyphenyl)furan-2-carbonyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 740228
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: N1(C(=O)c2oc(cc2)c2ccc(cc2)OC)C[C@@H]2N([C@H](CC1)CC2)C
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)C(=O)N1CC[C@H]2N([C@@H](C1)CC2)C
• InChI: InChI=1S/C20H24N2O3/c1-21-15-5-6-16(21)13-22(12-11-15)20(23)19-10-9-18(25-19)14-3-7-17(24-2)8-4-14/h3-4,7-10,15-16H,5-6,11-13H2,1-2H3/t15-,16+/m0/s1
• InChIKey: HEPXNAZKDVCCRO-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1R,6S)-3-[5-(4-methoxyphenyl)furan-2-carbonyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1R,6S)-3-[5-(4-methoxyphenyl)furan-2-carbonyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1R*,6S*)-3-[5-(4-methoxyphenyl)-2-furoyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.62698144
• LogD (pH = 7.4): 1.1369045
• Log P: 2.173451
• 摩尔折射率: 96.5945 cm^3
• 极化性: 38.302242 Å^3
• 极化表面积: 45.92 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: 2.84
• LOG S: -4.11
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 3