1-[(1S,5R)-6-[3-(5-methylfuran-2-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 788840
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: N1(C(=O)c2cc(c3oc(cc3)C)ccc2)[C@H]2CN(C(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cccc(c1)c1ccc(o1)C
• InChI: InChI=1S/C21H24N2O3/c1-14-6-9-20(26-14)17-4-3-5-18(10-17)21(25)23-12-16-7-8-19(23)13-22(11-16)15(2)24/h3-6,9-10,16,19H,7-8,11-13H2,1-2H3/t16-,19+/m0/s1
• InChIKey: PNMJXKAIWIWQSS-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-6-[3-(5-methylfuran-2-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-6-[3-(5-methylfuran-2-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1S*,5R*)-3-acetyl-6-[3-(5-methyl-2-furyl)benzoyl]-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): 1.8223714
• LogD (pH = 7.4): 1.8223716
• Log P: 1.8223716
• 摩尔折射率: 99.7493 cm^3
• 极化性: 39.06193 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.54
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 2