N-{[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-1H-indole-6-carboxamide

• ChemBase编号: 410494
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: N1(C(=O)CC(C)C)CCC2(OC(CNC(=O)c3cc4[nH]ccc4cc3)CC2)CC1
• Canonical SMILES: CC(CC(=O)N1CCC2(CC1)CCC(O2)CNC(=O)c1ccc2c(c1)[nH]cc2)C
• InChI: InChI=1S/C23H31N3O3/c1-16(2)13-21(27)26-11-8-23(9-12-26)7-5-19(29-23)15-25-22(28)18-4-3-17-6-10-24-20(17)14-18/h3-4,6,10,14,16,19,24H,5,7-9,11-13,15H2,1-2H3,(H,25,28)
• InChIKey: INPSOYAQOVRCDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-1H-indole-6-carboxamide
• IUPAC传统名: N-{[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-1H-indole-6-carboxamide
• 别名: N-{[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-1H-indole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.715839
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1745055
• LogD (pH = 7.4): 2.174506
• Log P: 2.174506
• 摩尔折射率: 112.7627 cm^3
• 极化性: 44.58942 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: 1.96
• LOG S: -6.29
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 4