(15R)-13-[2-(3,4-dimethoxyphenyl)ethyl]-10-[4-(propan-2-yl)phenyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione

• ChemBase编号: 197920
• 分子式: C32H33N3O4
• 平均质量: 523.62212
• 单一同位素质量: 523.24710655
• SMILES: N1(C(=O)N2[C@@H](C1=O)Cc1c(C2c2ccc(cc2)C(C)C)[nH]c2c1cccc2)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CCN1C(=O)[C@@H]2N(C1=O)C(c1ccc(cc1)C(C)C)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C32H33N3O4/c1-19(2)21-10-12-22(13-11-21)30-29-24(23-7-5-6-8-25(23)33-29)18-26-31(36)34(32(37)35(26)30)16-15-20-9-14-27(38-3)28(17-20)39-4/h5-14,17,19,26,30,33H,15-16,18H2,1-4H3/t26-,30?/m1/s1
• InChIKey: GPNYZIWDEUSEMK-FIQOPJFZSA-N

名称和登记号

名称

• IUPAC标准名: (15R)-13-[2-(3,4-dimethoxyphenyl)ethyl]-10-[4-(propan-2-yl)phenyl]-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraene-12,14-dione
• IUPAC传统名: (15R)-13-[2-(3,4-dimethoxyphenyl)ethyl]-10-(4-isopropylphenyl)-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraene-12,14-dione

登记号

• PubChem SID: 164253830
• PubChem CID: 16399067

理论计算性质

• Acid pKa: 14.665642
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.719254
• LogD (pH = 7.4): 5.719254
• Log P: 5.719254
• 摩尔折射率: 150.2386 cm^3
• 极化性: 59.049786 Å^3
• 极化表面积: 74.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds