4-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1-methyl-5-phenylpyrrolidin-2-one

• ChemBase编号: 226473
• 分子式: C24H25N3O3
• 平均质量: 403.4736
• 单一同位素质量: 403.18959168
• SMILES: C1(C(=O)N2Cc3c([nH]c4c3cc(cc4)OC)CC2)C(N(C(=O)C1)C)c1ccccc1
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)C1CC(=O)N(C1c1ccccc1)C
• InChI: InChI=1S/C24H25N3O3/c1-26-22(28)13-18(23(26)15-6-4-3-5-7-15)24(29)27-11-10-21-19(14-27)17-12-16(30-2)8-9-20(17)25-21/h3-9,12,18,23,25H,10-11,13-14H2,1-2H3
• InChIKey: XJTOINYROIXGNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1-methyl-5-phenylpyrrolidin-2-one
• IUPAC传统名: 4-{8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1-methyl-5-phenylpyrrolidin-2-one

登记号

• PubChem SID: 164282383
• PubChem CID: 71753638

理论计算性质

• Acid pKa: 15.842881
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8441204
• LogD (pH = 7.4): 1.8441205
• Log P: 1.8441205
• 摩尔折射率: 114.5987 cm^3
• 极化性: 45.169178 Å^3
• 极化表面积: 65.64 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

• 分类: Derivatives & analogs of Natural Compounds