N-(3,3-diphenylpropyl)-6-[(2-hydroxy-4-methoxyphenyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 422278
• 分子式: C31H36N2O3
• 平均质量: 484.62914
• 单一同位素质量: 484.27259302
• SMILES: C12(C(C1)C(=O)NCCC(c1ccccc1)c1ccccc1)CCN(Cc1c(cc(cc1)OC)O)CC2
• Canonical SMILES: COc1ccc(c(c1)O)CN1CCC2(CC1)CC2C(=O)NCCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C31H36N2O3/c1-36-26-13-12-25(29(34)20-26)22-33-18-15-31(16-19-33)21-28(31)30(35)32-17-14-27(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-13,20,27-28,34H,14-19,21-22H2,1H3,(H,32,35)
• InChIKey: WGCWLJDADSQUQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.217501
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7924367
• LogD (pH = 7.4): 3.3783543
• Log P: 4.079041
• 摩尔折射率: 143.9793 cm^3
• 极化性: 56.032856 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 4.42
• LOG S: -5.26
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 8