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

• ChemBase编号: 324596
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: N1(C(=O)Cc2cc(OC)ccc2)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)Cc1cccc(c1)OC
• InChI: InChI=1S/C19H28N2O2/c1-3-9-20-12-16-7-8-17(20)14-21(13-16)19(22)11-15-5-4-6-18(10-15)23-2/h4-6,10,16-17H,3,7-9,11-14H2,1-2H3/t16-,17-/m1/s1
• InChIKey: JHUVHJKLAQZLNJ-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxyphenyl)-1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 2-(3-methoxyphenyl)-1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1R*,5R*)-3-[(3-methoxyphenyl)acetyl]-6-propyl-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): -0.8605875
• LogD (pH = 7.4): 0.6800172
• Log P: 2.3902683
• 摩尔折射率: 92.5885 cm^3
• 极化性: 36.2214 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.11
• LOG S: -4.16
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5