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

• ChemBase编号: 202230
• 分子式: C27H30N4O3
• 平均质量: 458.5521
• 单一同位素质量: 458.23179084
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCN1CCOCC1)c1c([nH]3)cccc1)c1c(C)cccc1
• Canonical SMILES: O=C1N(CCN2CCOCC2)CC(=O)N2[C@H]1Cc1c(C2c2ccccc2C)[nH]c2c1cccc2
• InChI: InChI=1S/C27H30N4O3/c1-18-6-2-3-7-19(18)26-25-21(20-8-4-5-9-22(20)28-25)16-23-27(33)30(17-24(32)31(23)26)11-10-29-12-14-34-15-13-29/h2-9,23,26,28H,10-17H2,1H3/t23-,26?/m0/s1
• InChIKey: WSTFKBNQFHOFGP-ZZHFZYNASA-N

名称和登记号

名称

• IUPAC标准名: (8S)-2-(2-methylphenyl)-6-[2-(morpholin-4-yl)ethyl]-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-(2-methylphenyl)-6-[2-(morpholin-4-yl)ethyl]-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: 164258140
• PubChem CID: 16400033

理论计算性质

• Acid pKa: 15.16972
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.866343
• LogD (pH = 7.4): 2.3193672
• Log P: 2.3296723
• 摩尔折射率: 130.4495 cm^3
• 极化性: 51.431026 Å^3
• 极化表面积: 68.88 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