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

• ChemBase编号: 487891
• 分子式: C32H38N2O3
• 平均质量: 498.65572
• 单一同位素质量: 498.28824309
• SMILES: C12(C(C1)C(=O)NCCC(c1ccccc1)c1ccccc1)CCN(Cc1cc(c(cc1)O)OCC)CC2
• Canonical SMILES: CCOc1cc(ccc1O)CN1CCC2(CC1)CC2C(=O)NCCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C32H38N2O3/c1-2-37-30-21-24(13-14-29(30)35)23-34-19-16-32(17-20-34)22-28(32)31(36)33-18-15-27(25-9-5-3-6-10-25)26-11-7-4-8-12-26/h3-14,21,27-28,35H,2,15-20,22-23H2,1H3,(H,33,36)
• InChIKey: QOVRSTHZLVICMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.925271
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6653996
• LogD (pH = 7.4): 4.4381294
• Log P: 5.188168
• 摩尔折射率: 148.7279 cm^3
• 极化性: 57.87899 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.7
• LOG S: -6.28
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 8