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

• ChemBase编号: 849110
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: N1(C(=O)COc2ccccc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)COc1ccccc1
• InChI: InChI=1S/C23H28N2O3/c1-27-21-11-8-18(9-12-21)13-24-14-19-7-10-20(16-24)25(15-19)23(26)17-28-22-5-3-2-4-6-22/h2-6,8-9,11-12,19-20H,7,10,13-17H2,1H3/t19-,20+/m0/s1
• InChIKey: XMRRMBMWLNVVFI-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.54067
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.40459666
• LogD (pH = 7.4): 2.1733687
• Log P: 2.917975
• 摩尔折射率: 109.1687 cm^3
• 极化性: 42.808723 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: 3.17
• LOG S: -4.68
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6