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

• ChemBase编号: 487240
• 分子式: C30H34N2O2
• 平均质量: 454.60316
• 单一同位素质量: 454.26202834
• SMILES: C12(C(C1)C(=O)NCCC(c1ccccc1)c1ccccc1)CCN(Cc1c(O)cccc1)CC2
• Canonical SMILES: Oc1ccccc1CN1CCC2(CC1)CC2C(=O)NCCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C30H34N2O2/c33-28-14-8-7-13-25(28)22-32-19-16-30(17-20-32)21-27(30)29(34)31-18-15-26(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-14,26-27,33H,15-22H2,(H,31,34)
• InChIKey: QLOOEEVVRRZYPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.2917595
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8132889
• LogD (pH = 7.4): 3.2578185
• Log P: 4.0637517
• 摩尔折射率: 137.5161 cm^3
• 极化性: 53.537834 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.32
• LOG S: -5.57
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 8