2-(2H-1,3-benzodioxol-5-yloxy)-1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 344996
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: N1(C(=O)COc2cc3c(OCO3)cc2)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H28N2O4/c24-21(13-25-18-6-7-19-20(8-18)27-14-26-19)23-11-16-4-5-17(12-23)22(10-16)9-15-2-1-3-15/h6-8,15-17H,1-5,9-14H2/t16-,17-/m1/s1
• InChIKey: DIDGLNJLJLAWCX-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yloxy)-1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yloxy)-1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1R*,5R*)-3-[(1,3-benzodioxol-5-yloxy)acetyl]-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 16.569202
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1280378
• LogD (pH = 7.4): 0.2960766
• Log P: 2.1995525
• 摩尔折射率: 100.4028 cm^3
• 极化性: 39.81146 Å^3
• 极化表面积: 51.24 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: 5
• 质子供体: 0
• Log P: 3.09
• LOG S: -4.55
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 5