(2S)-4-[(4-methoxyphenyl)methyl]-2-methyl-9-(4-methylphenyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase编号: 209995
• 分子式: C30H29N3O3
• 平均质量: 479.56956
• 单一同位素质量: 479.2208918
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)Cc1ccc(cc1)OC)c1ccc(cc1)C)c1c([nH]3)cccc1)C
• Canonical SMILES: COc1ccc(cc1)CN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1C(C2)c1ccc(cc1)C)cccc3
• InChI: InChI=1S/C30H29N3O3/c1-19-8-12-21(13-9-19)24-17-33-26(34)18-32(16-20-10-14-22(36-3)15-11-20)29(35)30(33,2)28-27(24)23-6-4-5-7-25(23)31-28/h4-15,24,31H,16-18H2,1-3H3/t24?,30-/m0/s1
• InChIKey: JSSFEEYRLSKNLF-FZNWDQQTSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-[(4-methoxyphenyl)methyl]-2-methyl-9-(4-methylphenyl)-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• IUPAC传统名: (2S)-4-[(4-methoxyphenyl)methyl]-2-methyl-9-(4-methylphenyl)-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione

登记号

• PubChem SID: 164265905
• PubChem CID: 16403060

理论计算性质

• Acid pKa: 14.902278
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.243633
• LogD (pH = 7.4): 4.243633
• Log P: 4.243633
• 摩尔折射率: 139.4288 cm^3
• 极化性: 54.701283 Å^3
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Isomers (7:1)
• 分类: Derivatives & analogs of Natural Compounds