N-(3,3-diphenylpropyl)-6-[2-(1H-imidazol-1-yl)acetyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 707843
• 分子式: C28H32N4O2
• 平均质量: 456.57928
• 单一同位素质量: 456.25252628
• SMILES: C12(C(C1)C(=O)NCCC(c1ccccc1)c1ccccc1)CCN(C(=O)Cn1cncc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)Cn1cncc1)NCCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C28H32N4O2/c33-26(20-31-18-15-29-21-31)32-16-12-28(13-17-32)19-25(28)27(34)30-14-11-24(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-10,15,18,21,24-25H,11-14,16-17,19-20H2,(H,30,34)
• InChIKey: BYXIJESLCFNGKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,3-diphenylpropyl)-6-[2-(1H-imidazol-1-yl)acetyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-(3,3-diphenylpropyl)-6-[2-(imidazol-1-yl)acetyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-(3,3-diphenylpropyl)-6-(1H-imidazol-1-ylacetyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.747927
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1647444
• LogD (pH = 7.4): 2.6291783
• Log P: 2.6885552
• 摩尔折射率: 132.5442 cm^3
• 极化性: 51.230213 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 2.2
• LOG S: -5.77
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 8