N-(3,3-diphenylpropyl)-6-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 634502
• 分子式: C28H33N5O2
• 平均质量: 471.59392
• 单一同位素质量: 471.26342532
• SMILES: C12(C(C1)C(=O)NCCC(c1ccccc1)c1ccccc1)CCN(C(=O)CCn1ncnc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)CCn1cncn1)NCCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C28H33N5O2/c34-26(12-16-33-21-29-20-31-33)32-17-13-28(14-18-32)19-25(28)27(35)30-15-11-24(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-10,20-21,24-25H,11-19H2,(H,30,35)
• InChIKey: RDFIJTSUMUAMPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,3-diphenylpropyl)-6-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-(3,3-diphenylpropyl)-6-[3-(1,2,4-triazol-1-yl)propanoyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-(3,3-diphenylpropyl)-6-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.82028
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5614588
• LogD (pH = 7.4): 2.5616992
• Log P: 2.5617023
• 摩尔折射率: 147.4696 cm^3
• 极化性: 52.181244 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.04
• LOG S: -5.65
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 9