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

• ChemBase编号: 201314
• 分子式: C30H29N3O4
• 平均质量: 495.56896
• 单一同位素质量: 495.21580642
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)Cc1ccc(cc1)C)c1c([nH]3)cccc1)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)Cc1ccc(cc1)C
• InChI: InChI=1S/C30H29N3O4/c1-18-8-10-19(11-9-18)16-32-17-27(34)33-25(30(32)35)15-23-21-6-4-5-7-24(21)31-28(23)29(33)22-13-12-20(36-2)14-26(22)37-3/h4-14,25,29,31H,15-17H2,1-3H3/t25-,29?/m0/s1
• InChIKey: LVNDIAWOFSZKDD-GMMLNUAGSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-2-(2,4-dimethoxyphenyl)-6-[(4-methylphenyl)methyl]-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)-2-(2,4-dimethoxyphenyl)-6-[(4-methylphenyl)methyl]-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: 164257224
• PubChem CID: 16399828

理论计算性质

• Acid pKa: 15.167773
• 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: 55.36059 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