6-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 400168
• 分子式: C26H32N2O5
• 平均质量: 452.54268
• 单一同位素质量: 452.23112213
• SMILES: C12(C(C1)C(=O)NCCc1c(OC)cccc1)CCN(Cc1cc3c(c(c1)OC)OCO3)CC2
• Canonical SMILES: COc1ccccc1CCNC(=O)C1CC21CCN(CC2)Cc1cc(OC)c2c(c1)OCO2
• InChI: InChI=1S/C26H32N2O5/c1-30-21-6-4-3-5-19(21)7-10-27-25(29)20-15-26(20)8-11-28(12-9-26)16-18-13-22(31-2)24-23(14-18)32-17-33-24/h3-6,13-14,20H,7-12,15-17H2,1-2H3,(H,27,29)
• InChIKey: VURIQSAJEQATTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.473097
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.50368005
• LogD (pH = 7.4): 2.249072
• Log P: 2.8488522
• 摩尔折射率: 124.9839 cm^3
• 极化性: 48.95814 Å^3
• 极化表面积: 69.26 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: 6
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.48
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 6