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

• ChemBase编号: 492453
• 分子式: C22H32N2O2
• 平均质量: 356.50168
• 单一同位素质量: 356.24637827
• SMILES: N1(C(=O)CC2CCCC2)[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)CC1CCCC1
• InChI: InChI=1S/C22H32N2O2/c1-26-21-10-7-18(8-11-21)13-23-14-19-6-9-20(16-23)24(15-19)22(25)12-17-4-2-3-5-17/h7-8,10-11,17,19-20H,2-6,9,12-16H2,1H3/t19-,20+/m0/s1
• InChIKey: QTWHRPZBKWYRTJ-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6411404
• LogD (pH = 7.4): 2.415129
• Log P: 3.2586064
• 摩尔折射率: 104.3829 cm^3
• 极化性: 41.01898 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.85
• LOG S: -5.09
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5