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

• ChemBase编号: 331967
• 分子式: C26H31N3O2
• 平均质量: 417.54324
• 单一同位素质量: 417.24162725
• SMILES: C(=O)(c1cc2c([nH]cc2)cc1)NCC1OC2(CCN(Cc3c(C)cccc3)CC2)CC1
• Canonical SMILES: O=C(c1ccc2c(c1)cc[nH]2)NCC1CCC2(O1)CCN(CC2)Cc1ccccc1C
• InChI: InChI=1S/C26H31N3O2/c1-19-4-2-3-5-22(19)18-29-14-11-26(12-15-29)10-8-23(31-26)17-28-25(30)21-6-7-24-20(16-21)9-13-27-24/h2-7,9,13,16,23,27H,8,10-12,14-15,17-18H2,1H3,(H,28,30)
• InChIKey: ABRIRXWCMRXDNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.913019
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7669443
• LogD (pH = 7.4): 2.4873827
• Log P: 3.7533824
• 摩尔折射率: 124.3688 cm^3
• 极化性: 48.931187 Å^3
• 极化表面积: 57.36 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: 3.3
• LOG S: -6.19
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 5