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

• ChemBase编号: 200265
• 分子式: C31H31N3O5
• 平均质量: 525.59494
• 单一同位素质量: 525.22637111
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCc1cc(c(cc1)OC)OC)c1c([nH]3)cccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)CCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C31H31N3O5/c1-37-21-8-6-7-20(16-21)30-29-23(22-9-4-5-10-24(22)32-29)17-25-31(36)33(18-28(35)34(25)30)14-13-19-11-12-26(38-2)27(15-19)39-3/h4-12,15-16,25,30,32H,13-14,17-18H2,1-3H3/t25-,30?/m0/s1
• InChIKey: VAGJJGXJKDBJII-SUHMBNCMSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methoxyphenyl)-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-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methoxyphenyl)-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: 164256175
• PubChem CID: 16399600

理论计算性质

• Acid pKa: 15.16991
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5562274
• LogD (pH = 7.4): 3.5562274
• Log P: 3.5562274
• 摩尔折射率: 147.0719 cm^3
• 极化性: 57.9528 Å^3
• 极化表面积: 84.1 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