1-[(1R,5R)-6-[(2,4-diethoxy-3-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 690336
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1(C(=O)C)C[C@@H]2N(Cc3c(c(c(cc3)OCC)C)OCC)C[C@H](C1)CC2
• Canonical SMILES: CCOc1c(ccc(c1C)OCC)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)C
• InChI: InChI=1S/C21H32N2O3/c1-5-25-20-10-8-18(21(15(20)3)26-6-2)13-23-12-17-7-9-19(23)14-22(11-17)16(4)24/h8,10,17,19H,5-7,9,11-14H2,1-4H3/t17-,19+/m0/s1
• InChIKey: VXOGPFASUHKAHG-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-[(2,4-diethoxy-3-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-[(2,4-diethoxy-3-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1R*,5R*)-3-acetyl-6-(2,4-diethoxy-3-methylbenzyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.24061209
• LogD (pH = 7.4): 1.9595805
• Log P: 2.4704375
• 摩尔折射率: 104.2082 cm^3
• 极化性: 40.501106 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.14
• LOG S: -4.51
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6