1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(1-methyl-1H-pyrrol-2-yl)ethane-1,2-dione

• ChemBase编号: 382884
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: C(=O)(C(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CCOC)c1n(ccc1)C
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)C(=O)c1cccn1C
• InChI: InChI=1S/C17H25N3O3/c1-18-7-3-4-15(18)16(21)17(22)20-11-13-5-6-14(12-20)19(10-13)8-9-23-2/h3-4,7,13-14H,5-6,8-12H2,1-2H3/t13-,14-/m1/s1
• InChIKey: BWNWERACXQWRNV-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(1-methyl-1H-pyrrol-2-yl)ethane-1,2-dione
• IUPAC传统名: 1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione
• 别名: 2-[(1R*,5R*)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-1-(1-methyl-1H-pyrrol-2-yl)-2-oxoethanone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2972903
• LogD (pH = 7.4): 0.35257503
• Log P: 0.72468853
• 摩尔折射率: 88.3193 cm^3
• 极化性: 33.936165 Å^3
• 极化表面积: 54.78 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: 4
• 质子供体: 0
• Log P: -0.57
• LOG S: -2.35
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 5