(8S)-2-(3-methoxyphenyl)-6-[(3-methoxyphenyl)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: 201035
• 分子式: C29H27N3O4
• 平均质量: 481.54238
• 单一同位素质量: 481.20015636
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)Cc1cc(OC)ccc1)c1c([nH]3)cccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2cccc(c2)OC)[nH]c2c1cccc2
• InChI: InChI=1S/C29H27N3O4/c1-35-20-9-5-7-18(13-20)16-31-17-26(33)32-25(29(31)34)15-23-22-11-3-4-12-24(22)30-27(23)28(32)19-8-6-10-21(14-19)36-2/h3-14,25,28,30H,15-17H2,1-2H3/t25-,28?/m0/s1
• InChIKey: WHNOEHMLGKVSNU-ALLRNTDFSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-2-(3-methoxyphenyl)-6-[(3-methoxyphenyl)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-(3-methoxyphenyl)-6-[(3-methoxyphenyl)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: 164256945
• PubChem CID: 16399772

理论计算性质

• Acid pKa: 15.169898
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4252374
• LogD (pH = 7.4): 3.4252374
• Log P: 3.4252374
• 摩尔折射率: 135.8537 cm^3
• 极化性: 53.594692 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