2-[(1S,5R)-6-{[2-(cyclopentyloxy)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide

• ChemBase编号: 793718
• 分子式: C23H35N3O2
• 平均质量: 385.5429
• 单一同位素质量: 385.27292738
• SMILES: N1(Cc2c(OC3CCCC3)cccc2)[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1OC1CCCC1
• InChI: InChI=1S/C23H35N3O2/c1-24(2)23(27)17-25-13-18-11-12-20(16-25)26(14-18)15-19-7-3-6-10-22(19)28-21-8-4-5-9-21/h3,6-7,10,18,20-21H,4-5,8-9,11-17H2,1-2H3/t18-,20+/m0/s1
• InChIKey: MOMJXVYBMDFDOE-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-6-{[2-(cyclopentyloxy)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-6-{[2-(cyclopentyloxy)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• 别名: 2-{(1S*,5R*)-6-[2-(cyclopentyloxy)benzyl]-3,6-diazabicyclo[3.2.2]non-3-yl}-N,N-dimethylacetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2864553
• LogD (pH = 7.4): 1.501267
• Log P: 2.6472716
• 摩尔折射率: 113.0488 cm^3
• 极化性: 44.387917 Å^3
• 极化表面积: 36.02 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: 2.85
• LOG S: -4.45
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6