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

• ChemBase编号: 201759
• 分子式: C27H29N3O5
• 平均质量: 475.53626
• 单一同位素质量: 475.21072104
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CC1OCCC1)c1c([nH]3)cccc1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)CC1CCCO1
• InChI: InChI=1S/C27H29N3O5/c1-33-22-10-9-16(12-23(22)34-2)26-25-19(18-7-3-4-8-20(18)28-25)13-21-27(32)29(15-24(31)30(21)26)14-17-6-5-11-35-17/h3-4,7-10,12,17,21,26,28H,5-6,11,13-15H2,1-2H3/t17?,21-,26?/m0/s1
• InChIKey: TXVZHBNWNQOCHR-MHNCQBCISA-N

名称和登记号

名称

• IUPAC标准名: (8S)-2-(3,4-dimethoxyphenyl)-6-(oxolan-2-ylmethyl)-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-(3,4-dimethoxyphenyl)-6-(oxolan-2-ylmethyl)-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: 164257669
• PubChem CID: 16399922

理论计算性质

• Acid pKa: 15.169904
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1193533
• LogD (pH = 7.4): 2.1193533
• Log P: 2.1193533
• 摩尔折射率: 129.4958 cm^3
• 极化性: 51.331573 Å^3
• 极化表面积: 84.1 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