N-ethyl-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 784005
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: C1(C2(C1)CCNCC2)C(=O)N(Cc1c(OCC=C)cccc1)CC
• Canonical SMILES: C=CCOc1ccccc1CN(C(=O)C1CC21CCNCC2)CC
• InChI: InChI=1S/C20H28N2O2/c1-3-13-24-18-8-6-5-7-16(18)15-22(4-2)19(23)17-14-20(17)9-11-21-12-10-20/h3,5-8,17,21H,1,4,9-15H2,2H3
• InChIKey: VMAASCCBVLWXGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-ethyl-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-[2-(allyloxy)benzyl]-N-ethyl-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.92125773
• LogD (pH = 7.4): -0.23534232
• Log P: 2.2988417
• 摩尔折射率: 96.8995 cm^3
• 极化性: 37.824688 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.4
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7