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

• ChemBase编号: 203486
• 分子式: C27H29N3O3
• 平均质量: 443.53746
• 单一同位素质量: 443.2208918
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)C1CCCC1)c1c([nH]3)cccc1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)C1CCCC1
• InChI: InChI=1S/C27H29N3O3/c1-2-33-23-14-8-6-12-19(23)26-25-20(18-11-5-7-13-21(18)28-25)15-22-27(32)29(16-24(31)30(22)26)17-9-3-4-10-17/h5-8,11-14,17,22,26,28H,2-4,9-10,15-16H2,1H3/t22-,26?/m0/s1
• InChIKey: INHSXHCUPIJEBK-CHQVSRGASA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-cyclopentyl-2-(2-ethoxyphenyl)-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-cyclopentyl-2-(2-ethoxyphenyl)-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: 164259396
• PubChem CID: 16400765

理论计算性质

• Acid pKa: 15.167777
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5699453
• LogD (pH = 7.4): 3.5699453
• Log P: 3.5699453
• 摩尔折射率: 125.9397 cm^3
• 极化性: 49.966385 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

• 分类: Derivatives & analogs of Natural Compounds