N-[2-(cyclohex-1-en-1-yl)ethyl]-6-(3-phenylprop-2-ynoyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 469472
• 分子式: C25H30N2O2
• 平均质量: 390.5179
• 单一同位素质量: 390.23072821
• SMILES: C12(C(C1)C(=O)NCCC1=CCCCC1)CCN(C(=O)C#Cc1ccccc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)C#Cc1ccccc1)NCCC1=CCCCC1
• InChI: InChI=1S/C25H30N2O2/c28-23(12-11-20-7-3-1-4-8-20)27-17-14-25(15-18-27)19-22(25)24(29)26-16-13-21-9-5-2-6-10-21/h1,3-4,7-9,22H,2,5-6,10,13-19H2,(H,26,29)
• InChIKey: BATSICVDORBSCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-6-(3-phenylprop-2-ynoyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-6-(3-phenylprop-2-ynoyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-6-(3-phenyl-2-propynoyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.4579525
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.481116
• LogD (pH = 7.4): 3.4811165
• Log P: 3.4811165
• 摩尔折射率: 113.6592 cm^3
• 极化性: 44.202343 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.04
• LOG S: -6.9
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6