1-[1-(2-{1-oxa-8-azaspiro[4.5]decan-8-yl}-2-oxoethyl)-1H-indol-3-yl]butan-1-one

• ChemBase编号: 487694
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: n1(cc(c2c1cccc2)C(=O)CCC)CC(=O)N1CCC2(OCCC2)CC1
• Canonical SMILES: CCCC(=O)c1cn(c2c1cccc2)CC(=O)N1CCC2(CC1)CCCO2
• InChI: InChI=1S/C22H28N2O3/c1-2-6-20(25)18-15-24(19-8-4-3-7-17(18)19)16-21(26)23-12-10-22(11-13-23)9-5-14-27-22/h3-4,7-8,15H,2,5-6,9-14,16H2,1H3
• InChIKey: ROLNPNCHCVOZHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-{1-oxa-8-azaspiro[4.5]decan-8-yl}-2-oxoethyl)-1H-indol-3-yl]butan-1-one
• IUPAC传统名: 1-[1-(2-{1-oxa-8-azaspiro[4.5]decan-8-yl}-2-oxoethyl)indol-3-yl]butan-1-one
• 别名: 1-{1-[2-(1-oxa-8-azaspiro[4.5]dec-8-yl)-2-oxoethyl]-1H-indol-3-yl}-1-butanone

理论计算性质

JChem

• Acid pKa: 16.953674
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.407581
• LogD (pH = 7.4): 2.407581
• Log P: 2.407581
• 摩尔折射率: 105.2782 cm^3
• 极化性: 41.81638 Å^3
• 极化表面积: 51.54 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: 0
• Log P: 2.68
• LOG S: -4.17
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 5