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

• ChemBase编号: 793344
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1(C(=O)Cc2ccncc2)[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)Cc1ccncc1
• InChI: InChI=1S/C22H27N3O2/c1-27-21-6-3-18(4-7-21)13-24-14-19-2-5-20(16-24)25(15-19)22(26)12-17-8-10-23-11-9-17/h3-4,6-11,19-20H,2,5,12-16H2,1H3/t19-,20+/m0/s1
• InChIKey: MULKGKHVMHCFFO-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-(pyridin-4-yl)ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(pyridin-4-yl)ethanone
• 别名: (1S*,5R*)-3-(4-methoxybenzyl)-6-(pyridin-4-ylacetyl)-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): -0.70674866
• LogD (pH = 7.4): 1.1726503
• Log P: 2.0177388
• 摩尔折射率: 105.7716 cm^3
• 极化性: 41.230907 Å^3
• 极化表面积: 45.67 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: 2.04
• LOG S: -2.31
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5