({5-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-2-ethylfuran-3-yl}methyl)diethylamine

• ChemBase编号: 788809
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: c1(C(=O)N2C[C@H]3N[C@@H](CC2)CC3)oc(c(c1)CN(CC)CC)CC
• Canonical SMILES: CCN(Cc1cc(oc1CC)C(=O)N1CC[C@@H]2N[C@H](C1)CC2)CC
• InChI: InChI=1S/C19H31N3O2/c1-4-17-14(12-21(5-2)6-3)11-18(24-17)19(23)22-10-9-15-7-8-16(13-22)20-15/h11,15-16,20H,4-10,12-13H2,1-3H3/t15-,16+/m1/s1
• InChIKey: RUSCHBYGRKYDKQ-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-2-ethylfuran-3-yl}methyl)diethylamine
• IUPAC传统名: ({5-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-2-ethylfuran-3-yl}methyl)diethylamine
• 别名: ({5-[(1S*,6R*)-3,9-diazabicyclo[4.2.1]non-3-ylcarbonyl]-2-ethyl-3-furyl}methyl)diethylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.1138563
• LogD (pH = 7.4): -2.0339055
• Log P: 1.7579442
• 摩尔折射率: 97.5365 cm^3
• 极化性: 37.327736 Å^3
• 极化表面积: 48.72 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: 1
• Log P: 1.99
• LOG S: -3.33
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 6