(1R,5R)-6-(2-methoxyethyl)-3-[4-(5-methylfuran-2-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 791321
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: N1(C(=O)c2ccc(c3oc(cc3)C)cc2)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccc(cc1)c1ccc(o1)C
• InChI: InChI=1S/C22H28N2O3/c1-16-3-10-21(27-16)18-5-7-19(8-6-18)22(25)24-14-17-4-9-20(15-24)23(13-17)11-12-26-2/h3,5-8,10,17,20H,4,9,11-15H2,1-2H3/t17-,20-/m1/s1
• InChIKey: SGXSBMQZZOKUDU-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(2-methoxyethyl)-3-[4-(5-methylfuran-2-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(2-methoxyethyl)-3-[4-(5-methylfuran-2-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(2-methoxyethyl)-3-[4-(5-methyl-2-furyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.1078788
• LogD (pH = 7.4): 1.6661307
• Log P: 2.5485017
• 摩尔折射率: 106.5216 cm^3
• 极化性: 41.920113 Å^3
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.31
• LOG S: -3.86
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 5