N-{[8-(1H-indole-2-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}cyclohexanecarboxamide

• ChemBase编号: 370849
• 分子式: C25H33N3O3
• 平均质量: 423.54782
• 单一同位素质量: 423.25219193
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)N1CCC2(OC(CNC(=O)C3CCCCC3)CC2)CC1
• Canonical SMILES: O=C(C1CCCCC1)NCC1CCC2(O1)CCN(CC2)C(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C25H33N3O3/c29-23(18-6-2-1-3-7-18)26-17-20-10-11-25(31-20)12-14-28(15-13-25)24(30)22-16-19-8-4-5-9-21(19)27-22/h4-5,8-9,16,18,20,27H,1-3,6-7,10-15,17H2,(H,26,29)
• InChIKey: FKDZUEPAJLVLAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[8-(1H-indole-2-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}cyclohexanecarboxamide
• IUPAC传统名: N-{[8-(1H-indole-2-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}cyclohexanecarboxamide
• 别名: N-{[8-(1H-indol-2-ylcarbonyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.32962
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7758853
• LogD (pH = 7.4): 2.7758813
• Log P: 2.7758858
• 摩尔折射率: 120.0659 cm^3
• 极化性: 47.54898 Å^3
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.63
• LOG S: -6.71
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 4