N-(3,3-diphenylpropyl)-6-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 644576
• 分子式: C30H36N4O2
• 平均质量: 484.63244
• 单一同位素质量: 484.28382641
• SMILES: C12(C(C1)C(=O)NCCC(c1ccccc1)c1ccccc1)CCN(C(=O)CCn1nc(cc1)C)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)CCn1ccc(n1)C)NCCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C30H36N4O2/c1-23-13-18-34(32-23)19-14-28(35)33-20-15-30(16-21-33)22-27(30)29(36)31-17-12-26(24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-11,13,18,26-27H,12,14-17,19-22H2,1H3,(H,31,36)
• InChIKey: UHLXEIAOGKAVPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,3-diphenylpropyl)-6-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-(3,3-diphenylpropyl)-6-[3-(3-methylpyrazol-1-yl)propanoyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-(3,3-diphenylpropyl)-6-[3-(3-methyl-1H-pyrazol-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.378517
• LogD (pH = 7.4): 3.3795786
• Log P: 3.3795922
• 摩尔折射率: 152.887 cm^3
• 极化性: 54.830288 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 2.8
• LOG S: -7.04
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 9