5-methyl-N-{[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-1H-indole-2-carboxamide

• ChemBase编号: 414187
• 分子式: C24H33N3O3
• 平均质量: 411.53712
• 单一同位素质量: 411.25219193
• SMILES: c1([nH]c2c(c1)cc(cc2)C)C(=O)NCC1OC2(CCN(C(=O)CC(C)C)CC2)CC1
• Canonical SMILES: CC(CC(=O)N1CCC2(CC1)CCC(O2)CNC(=O)c1cc2c([nH]1)ccc(c2)C)C
• InChI: InChI=1S/C24H33N3O3/c1-16(2)12-22(28)27-10-8-24(9-11-27)7-6-19(30-24)15-25-23(29)21-14-18-13-17(3)4-5-20(18)26-21/h4-5,13-14,16,19,26H,6-12,15H2,1-3H3,(H,25,29)
• InChIKey: AAXAAEBLWDPBFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-1H-indole-2-carboxamide
• IUPAC传统名: 5-methyl-N-{[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-1H-indole-2-carboxamide
• 别名: 5-methyl-N-{[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.628133
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.607928
• LogD (pH = 7.4): 2.6079261
• Log P: 2.6079285
• 摩尔折射率: 117.6814 cm^3
• 极化性: 46.357758 Å^3
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.56
• LOG S: -6.84
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 4