2-ethoxy-1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 610286
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC)C(=O)COCC
• Canonical SMILES: CCOCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)OC
• InChI: InChI=1S/C19H28N2O3/c1-3-24-14-19(22)21-12-16-4-7-17(21)13-20(11-16)10-15-5-8-18(23-2)9-6-15/h5-6,8-9,16-17H,3-4,7,10-14H2,1-2H3/t16-,17+/m0/s1
• InChIKey: GUZYHUXDJPMGJB-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-ethoxy-1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-(ethoxyacetyl)-3-(4-methoxybenzyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 19.778017
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1038897
• LogD (pH = 7.4): 0.66933244
• Log P: 1.5837578
• 摩尔折射率: 94.4086 cm^3
• 极化性: 36.910297 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: 2.2
• LOG S: -3.5
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6