1-[(1R,5R)-6-[(4-ethylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 536263
• 分子式: C18H26N2O
• 平均质量: 286.41184
• 单一同位素质量: 286.20451346
• SMILES: N1(C(=O)C)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)C
• InChI: InChI=1S/C18H26N2O/c1-3-15-4-6-16(7-5-15)10-20-12-17-8-9-18(20)13-19(11-17)14(2)21/h4-7,17-18H,3,8-13H2,1-2H3/t17-,18+/m0/s1
• InChIKey: NBRYNAODMODKPH-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-[(4-ethylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-[(4-ethylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1R*,5R*)-3-acetyl-6-(4-ethylbenzyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.45565546
• LogD (pH = 7.4): 1.2696216
• Log P: 2.5167327
• 摩尔折射率: 86.3856 cm^3
• 极化性: 33.63676 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.9
• LOG S: -3.77
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3