N-[2-(1H-indol-1-yl)ethyl]-N-methyl-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide

• ChemBase编号: 349623
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: C1(C(=O)N(CCn2ccc3c2cccc3)C)C2(OC(=O)C1)CCCCC2
• Canonical SMILES: O=C1CC(C2(O1)CCCCC2)C(=O)N(CCn1ccc2c1cccc2)C
• InChI: InChI=1S/C21H26N2O3/c1-22(13-14-23-12-9-16-7-3-4-8-18(16)23)20(25)17-15-19(24)26-21(17)10-5-2-6-11-21/h3-4,7-9,12,17H,2,5-6,10-11,13-15H2,1H3
• InChIKey: CPJDYFHEFVGCIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-1-yl)ethyl]-N-methyl-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide
• IUPAC传统名: N-[2-(indol-1-yl)ethyl]-N-methyl-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide
• 别名: N-[2-(1H-indol-1-yl)ethyl]-N-methyl-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 18.28259
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.015811
• LogD (pH = 7.4): 3.015811
• Log P: 3.015811
• 摩尔折射率: 98.9856 cm^3
• 极化性: 39.98576 Å^3
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.67
• LOG S: -4.07
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 4