3-(2-ethyl-1H-imidazol-1-yl)-1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

• ChemBase编号: 444451
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: N1(C(=O)CCn2c(ncc2)CC)[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: CCc1nccn1CCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1
• InChI: InChI=1S/C20H32N4O2/c1-2-19-21-8-10-22(19)9-5-20(25)24-14-16-3-4-18(24)15-23(13-16)17-6-11-26-12-7-17/h8,10,16-18H,2-7,9,11-15H2,1H3/t16-,18+/m0/s1
• InChIKey: GNYBCDXVVSXMLQ-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-1H-imidazol-1-yl)-1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC传统名: 3-(2-ethylimidazol-1-yl)-1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• 别名: (1S*,5R*)-6-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 2.77
• LOG S: -4.19
• 极化表面积: 50.6 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.7457576
• LogD (pH = 7.4): -1.6714259
• Log P: 0.63584983
• 摩尔折射率: 101.7237 cm^3
• 极化性: 39.61587 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5