N-[(3-ethoxyphenyl)methyl]-N-ethyl-2-{2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetamide

• ChemBase编号: 555231
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: C1(=O)N(CC(=O)N(Cc2cc(OCC)ccc2)CC)CC2(O1)CCNCC2
• Canonical SMILES: CCOc1cccc(c1)CN(C(=O)CN1CC2(OC1=O)CCNCC2)CC
• InChI: InChI=1S/C20H29N3O4/c1-3-22(13-16-6-5-7-17(12-16)26-4-2)18(24)14-23-15-20(27-19(23)25)8-10-21-11-9-20/h5-7,12,21H,3-4,8-11,13-15H2,1-2H3
• InChIKey: VCNVNZWBVBPHCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethoxyphenyl)methyl]-N-ethyl-2-{2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetamide
• IUPAC传统名: N-[(3-ethoxyphenyl)methyl]-N-ethyl-2-{2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetamide
• 别名: N-(3-ethoxybenzyl)-N-ethyl-2-(2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 18.343292
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3659813
• LogD (pH = 7.4): -1.4283949
• Log P: 0.83116746
• 摩尔折射率: 102.2331 cm^3
• 极化性: 39.97936 Å^3
• 极化表面积: 71.11 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: 5
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.96
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7