6-[(2,4-dimethoxy-3-methylphenyl)methyl]-N-(2-phenylethyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 332496
• 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(Cc1c(c(c(cc1)OC)C)OC)CC2
• Canonical SMILES: COc1c(ccc(c1C)OC)CN1CCC2(CC1)CC2C(=O)NCCc1ccccc1
• InChI: InChI=1S/C26H34N2O3/c1-19-23(30-2)10-9-21(24(19)31-3)18-28-15-12-26(13-16-28)17-22(26)25(29)27-14-11-20-7-5-4-6-8-20/h4-10,22H,11-18H2,1-3H3,(H,27,29)
• InChIKey: NDDVSGZNOFDRNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2,4-dimethoxy-3-methylphenyl)methyl]-N-(2-phenylethyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[(2,4-dimethoxy-3-methylphenyl)methyl]-N-(2-phenylethyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-(2,4-dimethoxy-3-methylbenzyl)-N-(2-phenylethyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.603592
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1247708
• LogD (pH = 7.4): 2.898709
• Log P: 3.7390401
• 摩尔折射率: 124.2582 cm^3
• 极化性: 48.26117 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.68
• LOG S: -4.19
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6