2-(2,3-dimethoxyphenyl)-1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 843739
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C(=O)Cc2c(c(OC)ccc2)OC)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)Cc1cccc(c1OC)OC
• InChI: InChI=1S/C20H30N2O3/c1-4-10-21-12-15-8-9-17(21)14-22(13-15)19(23)11-16-6-5-7-18(24-2)20(16)25-3/h5-7,15,17H,4,8-14H2,1-3H3/t15-,17-/m1/s1
• InChIKey: RVQUTUSQQINYEF-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dimethoxyphenyl)-1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 2-(2,3-dimethoxyphenyl)-1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1R*,5R*)-3-[(2,3-dimethoxyphenyl)acetyl]-6-propyl-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): -1.0042781
• LogD (pH = 7.4): 0.55251354
• Log P: 2.232597
• 摩尔折射率: 99.0517 cm^3
• 极化性: 38.737526 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: 2.94
• LOG S: -4.24
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6