N-methyl-N-[2-(4-methylphenoxy)ethyl]-6-[(3,4,5-trimethoxyphenyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 340498
• 分子式: C28H38N2O5
• 平均质量: 482.61172
• 单一同位素质量: 482.27807233
• SMILES: C1(C2(C1)CCN(Cc1cc(c(c(c1)OC)OC)OC)CC2)C(=O)N(CCOc1ccc(cc1)C)C
• Canonical SMILES: COc1cc(CN2CCC3(CC2)CC3C(=O)N(CCOc2ccc(cc2)C)C)cc(c1OC)OC
• InChI: InChI=1S/C28H38N2O5/c1-20-6-8-22(9-7-20)35-15-14-29(2)27(31)23-18-28(23)10-12-30(13-11-28)19-21-16-24(32-3)26(34-5)25(17-21)33-4/h6-9,16-17,23H,10-15,18-19H2,1-5H3
• InChIKey: PKQLNXMUZGVUIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(4-methylphenoxy)ethyl]-6-[(3,4,5-trimethoxyphenyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-methyl-N-[2-(4-methylphenoxy)ethyl]-6-[(3,4,5-trimethoxyphenyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-methyl-N-[2-(4-methylphenoxy)ethyl]-6-(3,4,5-trimethoxybenzyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0533514
• LogD (pH = 7.4): 2.805507
• Log P: 3.4359603
• 摩尔折射率: 136.8027 cm^3
• 极化性: 53.293217 Å^3
• 极化表面积: 60.47 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.5
• LOG S: -2.87
• 极化表面积: 60.47 Å^2
• 可自由旋转的化学键: 7