2-[(2-methoxy-5-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenyl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione; acetic acid

• ChemBase编号: 187676
• 分子式: C30H29N3O6
• 平均质量: 527.56776
• 单一同位素质量: 527.20563566
• SMILES: N1(C(=O)c2c(C1=O)cccc2)Cc1cc(C2c3[nH]c4c(c3CCN2)cc(cc4)OC)ccc1OC.C(=O)(O)C
• Canonical SMILES: CC(=O)O.COc1ccc(cc1CN1C(=O)c2c(C1=O)cccc2)C1NCCc2c1[nH]c1c2cc(cc1)OC
• InChI: InChI=1S/C28H25N3O4.C2H4O2/c1-34-18-8-9-23-22(14-18)19-11-12-29-25(26(19)30-23)16-7-10-24(35-2)17(13-16)15-31-27(32)20-5-3-4-6-21(20)28(31)33;1-2(3)4/h3-10,13-14,25,29-30H,11-12,15H2,1-2H3;1H3,(H,3,4)
• InChIKey: SZVIPQWIVQNMGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-methoxy-5-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenyl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione; acetic acid
• IUPAC传统名: 2-[(2-methoxy-5-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenyl)methyl]isoindole-1,3-dione; acetic acid

登记号

• PubChem SID: 164243586
• PubChem CID: 52993537

理论计算性质

• Acid pKa: 16.555222
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0774976
• LogD (pH = 7.4): 2.7979228
• Log P: 3.7274704
• 摩尔折射率: 133.5549 cm^3
• 极化性: 51.624184 Å^3
• 极化表面积: 83.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: CH3COOH
• 简要说明: Rotamers
• 分类: Derivatives & analogs of Natural Compounds