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

• ChemBase编号: 521914
• 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(Cc1cc(c(cc1)O)OC)CC2
• Canonical SMILES: COc1cc(ccc1O)CN1CCC2(CC1)CC2C(=O)NCCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C31H36N2O3/c1-36-29-20-23(12-13-28(29)34)22-33-18-15-31(16-19-33)21-27(31)30(35)32-17-14-26(24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-13,20,26-27,34H,14-19,21-22H2,1H3,(H,32,35)
• InChIKey: WCIVSGWAFQIESG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 56.03416 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
• Acid pKa: 9.938091
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.306734
• LogD (pH = 7.4): 4.0795054
• Log P: 4.8324575
• 摩尔折射率: 143.9793 cm^3

Provided by Chembridge

• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 2
• Log P: 4.17
• LOG S: -5.65