2-{1,4-dioxa-8-azaspiro[4.5]decan-8-yl}-1-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethan-1-one

• ChemBase编号: 188470
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)CN1CCC2(CC1)OCCO2
• Canonical SMILES: O=C(N1CCc2c(C1)c1ccccc1[nH]2)CN1CCC2(CC1)OCCO2
• InChI: InChI=1S/C20H25N3O3/c24-19(14-22-9-6-20(7-10-22)25-11-12-26-20)23-8-5-18-16(13-23)15-3-1-2-4-17(15)21-18/h1-4,21H,5-14H2
• InChIKey: OQWAZNQDJIVRHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1,4-dioxa-8-azaspiro[4.5]decan-8-yl}-1-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethan-1-one
• IUPAC传统名: 2-{1,4-dioxa-8-azaspiro[4.5]decan-8-yl}-1-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethanone

登记号

• PubChem SID: 164244380
• PubChem CID: 1781114

理论计算性质

• Acid pKa: 15.514243
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.59152037
• LogD (pH = 7.4): 1.0938272
• Log P: 1.526776
• 摩尔折射率: 98.5827 cm^3
• 极化性: 39.55507 Å^3
• 极化表面积: 57.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Rotamers
• 分类: Derivatives & analogs of Natural Compounds