1-methyl-N-{1-oxaspiro[4.5]decan-3-yl}-1H-indole-6-carboxamide

• ChemBase编号: 578631
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: c12n(ccc2ccc(C(=O)NC2CC3(OC2)CCCCC3)c1)C
• Canonical SMILES: O=C(c1ccc2c(c1)n(C)cc2)NC1COC2(C1)CCCCC2
• InChI: InChI=1S/C19H24N2O2/c1-21-10-7-14-5-6-15(11-17(14)21)18(22)20-16-12-19(23-13-16)8-3-2-4-9-19/h5-7,10-11,16H,2-4,8-9,12-13H2,1H3,(H,20,22)
• InChIKey: SWYSOQYZECARKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{1-oxaspiro[4.5]decan-3-yl}-1H-indole-6-carboxamide
• IUPAC传统名: 1-methyl-N-{1-oxaspiro[4.5]decan-3-yl}indole-6-carboxamide
• 别名: 1-methyl-N-1-oxaspiro[4.5]dec-3-yl-1H-indole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.042031
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9942658
• LogD (pH = 7.4): 2.9942658
• Log P: 2.9942658
• 摩尔折射率: 90.5302 cm^3
• 极化性: 35.942593 Å^3
• 极化表面积: 43.26 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: 3.03
• LOG S: -4.07
• 极化表面积: 43.26 Å^2
• 可自由旋转的化学键: 2