N-(2-phenylethyl)-6-[2-(3,4,5-trimethoxyphenyl)acetyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 336449
• 分子式: C27H34N2O5
• 平均质量: 466.56926
• 单一同位素质量: 466.2467722
• SMILES: C12(C(C1)C(=O)NCCc1ccccc1)CCN(C(=O)Cc1cc(c(c(c1)OC)OC)OC)CC2
• Canonical SMILES: COc1c(OC)cc(cc1OC)CC(=O)N1CCC2(CC1)CC2C(=O)NCCc1ccccc1
• InChI: InChI=1S/C27H34N2O5/c1-32-22-15-20(16-23(33-2)25(22)34-3)17-24(30)29-13-10-27(11-14-29)18-21(27)26(31)28-12-9-19-7-5-4-6-8-19/h4-8,15-16,21H,9-14,17-18H2,1-3H3,(H,28,31)
• InChIKey: LMTCLSVNXYBQPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 1.05
• LOG S: -5.24
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5

JChem

• LogD (pH = 5.5): 2.4047084
• LogD (pH = 7.4): 2.4047086
• Log P: 2.4047086
• 摩尔折射率: 130.0607 cm^3
• 极化性: 50.539448 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 15.6655035
• 质子受体: 5
• 质子供体: 1