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

• ChemBase编号: 191407
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)C(=O)CN1CCC2(CC1)OCCO2
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)CN1CCC2(CC1)OCCO2
• InChI: InChI=1S/C21H27N3O4/c1-26-15-2-3-18-16(12-15)17-13-24(7-4-19(17)22-18)20(25)14-23-8-5-21(6-9-23)27-10-11-28-21/h2-3,12,22H,4-11,13-14H2,1H3
• InChIKey: LVLUOFGFOOIJNO-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-{8-methoxy-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-{8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethanone

登记号

• PubChem SID: 164247317
• PubChem CID: 1769802

理论计算性质

• Acid pKa: 15.842874
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.76356477
• LogD (pH = 7.4): 0.9265642
• Log P: 1.3691046
• 摩尔折射率: 105.0459 cm^3
• 极化性: 42.07306 Å^3
• 极化表面积: 67.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

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