1,2-dimethyl-3-{1-oxa-8-azaspiro[4.5]decane-8-carbonyl}-1H-indol-5-ol

• ChemBase编号: 443352
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: c1(c(n(c2c1cc(cc2)O)C)C)C(=O)N1CCC2(OCCC2)CC1
• Canonical SMILES: Oc1ccc2c(c1)c(C(=O)N1CCC3(CC1)CCCO3)c(n2C)C
• InChI: InChI=1S/C19H24N2O3/c1-13-17(15-12-14(22)4-5-16(15)20(13)2)18(23)21-9-7-19(8-10-21)6-3-11-24-19/h4-5,12,22H,3,6-11H2,1-2H3
• InChIKey: USWMIRFRCMKQIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,2-dimethyl-3-{1-oxa-8-azaspiro[4.5]decane-8-carbonyl}-1H-indol-5-ol
• IUPAC传统名: 1,2-dimethyl-3-{1-oxa-8-azaspiro[4.5]decane-8-carbonyl}indol-5-ol
• 别名: 1,2-dimethyl-3-(1-oxa-8-azaspiro[4.5]dec-8-ylcarbonyl)-1H-indol-5-ol

理论计算性质

JChem

• Acid pKa: 9.499603
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7803812
• LogD (pH = 7.4): 1.777007
• Log P: 1.7804246
• 摩尔折射率: 93.9497 cm^3
• 极化性: 36.461 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: 1.1
• LOG S: -1.95
• 极化表面积: 54.7 Å^2
• 可自由旋转的化学键: 1