7-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-oxa-7-azaspiro[4.5]decan-8-one

• ChemBase编号: 344667
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: N1(C(=O)CCC2(C1)COCC2)CCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCN1CC3(COCC3)CCC1=O)c[nH]2
• InChI: InChI=1S/C19H24N2O3/c1-23-15-2-3-17-16(10-15)14(11-20-17)5-8-21-12-19(6-4-18(21)22)7-9-24-13-19/h2-3,10-11,20H,4-9,12-13H2,1H3
• InChIKey: SZKUFAUYNOUCBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC传统名: 7-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-oxa-7-azaspiro[4.5]decan-8-one
• 别名: 7-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-oxa-7-azaspiro[4.5]decan-8-one

理论计算性质

JChem

• Acid pKa: 16.484112
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6746565
• LogD (pH = 7.4): 1.6746566
• Log P: 1.6746566
• 摩尔折射率: 92.3369 cm^3
• 极化性: 36.902554 Å^3
• 极化表面积: 54.56 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: 1
• Log P: 1.85
• LOG S: -3.92
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 4