6-[(3-ethoxy-4-methoxyphenyl)methyl]-N-(2-phenylethyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 416679
• 分子式: C26H34N2O3
• 平均质量: 422.55976
• 单一同位素质量: 422.25694296
• SMILES: C12(C(C1)C(=O)NCCc1ccccc1)CCN(Cc1cc(c(cc1)OC)OCC)CC2
• Canonical SMILES: CCOc1cc(ccc1OC)CN1CCC2(CC1)CC2C(=O)NCCc1ccccc1
• InChI: InChI=1S/C26H34N2O3/c1-3-31-24-17-21(9-10-23(24)30-2)19-28-15-12-26(13-16-28)18-22(26)25(29)27-14-11-20-7-5-4-6-8-20/h4-10,17,22H,3,11-16,18-19H2,1-2H3,(H,27,29)
• InChIKey: YTCGFGCZKBSRRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3-ethoxy-4-methoxyphenyl)methyl]-N-(2-phenylethyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[(3-ethoxy-4-methoxyphenyl)methyl]-N-(2-phenylethyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-(3-ethoxy-4-methoxybenzyl)-N-(2-phenylethyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.749401
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.95519084
• LogD (pH = 7.4): 2.7292864
• Log P: 3.5824268
• 摩尔折射率: 123.9656 cm^3
• 极化性: 48.338573 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.51
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6