1-{4-[1-(4-fluoro-3-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-4-oxobutyl}pyrrolidin-2-one

• ChemBase编号: 488032
• 分子式: C26H28FN3O3
• 平均质量: 449.5172232
• 单一同位素质量: 449.21146999
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(c(cc1)F)OC)C(=O)CCCN1C(=O)CCC1
• Canonical SMILES: COc1cc(ccc1F)C1N(CCc2c1[nH]c1c2cccc1)C(=O)CCCN1CCCC1=O
• InChI: InChI=1S/C26H28FN3O3/c1-33-22-16-17(10-11-20(22)27)26-25-19(18-6-2-3-7-21(18)28-25)12-15-30(26)24(32)9-5-14-29-13-4-8-23(29)31/h2-3,6-7,10-11,16,26,28H,4-5,8-9,12-15H2,1H3
• InChIKey: UZWLKPUYUWNUNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-(4-fluoro-3-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-4-oxobutyl}pyrrolidin-2-one
• IUPAC传统名: 1-{4-[1-(4-fluoro-3-methoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-4-oxobutyl}pyrrolidin-2-one
• 别名: 1-{4-[1-(4-fluoro-3-methoxyphenyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]-4-oxobutyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 15.180279
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.840529
• LogD (pH = 7.4): 2.8405292
• Log P: 2.8405292
• 摩尔折射率: 124.1578 cm^3
• 极化性: 48.498077 Å^3
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.95
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 5