1-[(1S,5R)-6-(3,5-dimethoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 533086
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: N1(C(=O)c2cc(cc(c2)OC)OC)[C@H]2CN(C(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C
• InChI: InChI=1S/C18H24N2O4/c1-12(21)19-9-13-4-5-15(11-19)20(10-13)18(22)14-6-16(23-2)8-17(7-14)24-3/h6-8,13,15H,4-5,9-11H2,1-3H3/t13-,15+/m0/s1
• InChIKey: DDDMQFJXHGPNDP-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-6-(3,5-dimethoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-6-(3,5-dimethoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1S*,5R*)-3-acetyl-6-(3,5-dimethoxybenzoyl)-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): 0.5999955
• LogD (pH = 7.4): 0.5999958
• Log P: 0.5999958
• 摩尔折射率: 89.9989 cm^3
• 极化性: 34.55344 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.55
• LOG S: -2.95
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3