9-(1-methyl-1H-indole-3-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase编号: 359062
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: c1(cn(c2c1cccc2)C)C(=O)N1CCC2(CC1)OCCCC2O
• Canonical SMILES: OC1CCCOC21CCN(CC2)C(=O)c1cn(c2c1cccc2)C
• InChI: InChI=1S/C19H24N2O3/c1-20-13-15(14-5-2-3-6-16(14)20)18(23)21-10-8-19(9-11-21)17(22)7-4-12-24-19/h2-3,5-6,13,17,22H,4,7-12H2,1H3
• InChIKey: IQSCRWPQWPHUNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(1-methyl-1H-indole-3-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC传统名: 9-(1-methylindole-3-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
• 别名: 9-[(1-methyl-1H-indol-3-yl)carbonyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 13.986241
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2540935
• LogD (pH = 7.4): 1.2540935
• Log P: 1.2540936
• 摩尔折射率: 92.7816 cm^3
• 极化性: 36.55662 Å^3
• 极化表面积: 54.7 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.4
• 极化表面积: 54.7 Å^2
• 可自由旋转的化学键: 1