1-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(2-methoxyethoxy)ethan-1-one

• ChemBase编号: 833175
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1([C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2)C(=O)COCCOC
• Canonical SMILES: COCCOCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H30N2O3/c1-25-8-9-26-15-21(24)23-13-16-6-7-19(23)14-22(12-16)20-10-17-4-2-3-5-18(17)11-20/h2-5,16,19-20H,6-15H2,1H3/t16-,19+/m0/s1
• InChIKey: WWPBAXGTZPTRPS-QFBILLFUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.773493
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5675787
• LogD (pH = 7.4): -0.08499051
• Log P: 1.7259624
• 摩尔折射率: 101.9751 cm^3
• 极化性: 39.728325 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: 2.48
• LOG S: -3.93
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6