(8S)-6-[(3,4-dimethoxyphenyl)methyl]-2-(4-methylphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase编号: 198934
• 分子式: C30H29N3O4
• 平均质量: 495.56896
• 单一同位素质量: 495.21580642
• SMILES: N12[C@H](C(=O)N(CC2=O)Cc2cc(c(cc2)OC)OC)Cc2c(C1c1ccc(cc1)C)[nH]c1c2cccc1
• Canonical SMILES: COc1cc(ccc1OC)CN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C)[nH]c2c1cccc2
• InChI: InChI=1S/C30H29N3O4/c1-18-8-11-20(12-9-18)29-28-22(21-6-4-5-7-23(21)31-28)15-24-30(35)32(17-27(34)33(24)29)16-19-10-13-25(36-2)26(14-19)37-3/h4-14,24,29,31H,15-17H2,1-3H3/t24-,29?/m0/s1
• InChIKey: PXHPZGSWLMINKB-CTLOQAHHSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-[(3,4-dimethoxyphenyl)methyl]-2-(4-methylphenyl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC传统名: (8S)-6-[(3,4-dimethoxyphenyl)methyl]-2-(4-methylphenyl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

登记号

• PubChem SID: 164254844
• PubChem CID: 16399292

理论计算性质

• Acid pKa: 15.169932
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.938659
• LogD (pH = 7.4): 3.938659
• Log P: 3.938659
• 摩尔折射率: 140.8949 cm^3
• 极化性: 55.36187 Å^3
• 极化表面积: 74.87 Å^2
• 可自由旋转的化学键: 5
• 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