N-(3,3-diphenylpropyl)-6-[(3-ethoxy-2-hydroxyphenyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 456357
• 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(Cc1c(c(OCC)ccc1)O)CC2
• Canonical SMILES: CCOc1cccc(c1O)CN1CCC2(CC1)CC2C(=O)NCCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C32H38N2O3/c1-2-37-29-15-9-14-26(30(29)35)23-34-20-17-32(18-21-34)22-28(32)31(36)33-19-16-27(24-10-5-3-6-11-24)25-12-7-4-8-13-25/h3-15,27-28,35H,2,16-23H2,1H3,(H,33,36)
• InChIKey: APQSHRKVJMQDIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,3-diphenylpropyl)-6-[(3-ethoxy-2-hydroxyphenyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-(3,3-diphenylpropyl)-6-[(3-ethoxy-2-hydroxyphenyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-(3,3-diphenylpropyl)-6-(3-ethoxy-2-hydroxybenzyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 8.58714
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1176856
• LogD (pH = 7.4): 3.7104616
• Log P: 4.7060423
• 摩尔折射率: 148.7279 cm^3
• 极化性: 57.87923 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.7
• LOG S: -6.08
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 8