methyl 4-[(8S)-6-[2-(4-methoxyphenyl)ethyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]benzoate

• ChemBase编号: 197336
• 分子式: C31H29N3O5
• 平均质量: 523.57906
• 单一同位素质量: 523.21072104
• SMILES: N12[C@H](C(=O)N(CC2=O)CCc2ccc(cc2)OC)Cc2c(C1c1ccc(C(=O)OC)cc1)[nH]c1c2cccc1
• Canonical SMILES: COc1ccc(cc1)CCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C(=O)OC)[nH]c2c1cccc2
• InChI: InChI=1S/C31H29N3O5/c1-38-22-13-7-19(8-14-22)15-16-33-18-27(35)34-26(30(33)36)17-24-23-5-3-4-6-25(23)32-28(24)29(34)20-9-11-21(12-10-20)31(37)39-2/h3-14,26,29,32H,15-18H2,1-2H3/t26-,29?/m0/s1
• InChIKey: MYSLWAXOJWKEKO-QUWDGAPNSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(8S)-6-[2-(4-methoxyphenyl)ethyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraen-2-yl]benzoate
• IUPAC传统名: methyl 4-[(8S)-6-[2-(4-methoxyphenyl)ethyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraen-2-yl]benzoate

登记号

• PubChem SID: 164253246
• PubChem CID: 16398943

理论计算性质

• Acid pKa: 15.169945
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.875047
• LogD (pH = 7.4): 3.875047
• Log P: 3.875047
• 摩尔折射率: 146.1708 cm^3
• 极化性: 57.333977 Å^3
• 极化表面积: 91.94 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