2-(2-methyl-1H-indol-3-yl)-1-{1-oxa-8-azaspiro[4.5]decan-8-yl}ethan-1-one

• ChemBase编号: 574883
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: c1(c([nH]c2c1cccc2)C)CC(=O)N1CCC2(OCCC2)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCCO2)Cc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C19H24N2O2/c1-14-16(15-5-2-3-6-17(15)20-14)13-18(22)21-10-8-19(9-11-21)7-4-12-23-19/h2-3,5-6,20H,4,7-13H2,1H3
• InChIKey: RJFHORCMPAIFJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1H-indol-3-yl)-1-{1-oxa-8-azaspiro[4.5]decan-8-yl}ethan-1-one
• IUPAC传统名: 2-(2-methyl-1H-indol-3-yl)-1-{1-oxa-8-azaspiro[4.5]decan-8-yl}ethanone
• 别名: 8-[(2-methyl-1H-indol-3-yl)acetyl]-1-oxa-8-azaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 16.26247
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8404791
• LogD (pH = 7.4): 1.8404793
• Log P: 1.8404793
• 摩尔折射率: 91.1235 cm^3
• 极化性: 36.15978 Å^3
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.56
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 2