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

• ChemBase编号: 196593
• 分子式: C27H31N3O2
• 平均质量: 429.55394
• 单一同位素质量: 429.24162725
• SMILES: N12[C@H](C(=O)N(CC2=O)CC(C)C)Cc2c(C1c1ccc(cc1)C(C)C)[nH]c1c2cccc1
• Canonical SMILES: CC(CN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C(C)C)[nH]c2c1cccc2)C
• InChI: InChI=1S/C27H31N3O2/c1-16(2)14-29-15-24(31)30-23(27(29)32)13-21-20-7-5-6-8-22(20)28-25(21)26(30)19-11-9-18(10-12-19)17(3)4/h5-12,16-17,23,26,28H,13-15H2,1-4H3/t23-,26?/m0/s1
• InChIKey: BTYRVFRHYCGHTQ-ZZHFZYNASA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-(2-methylpropyl)-2-[4-(propan-2-yl)phenyl]-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-(4-isopropylphenyl)-6-(2-methylpropyl)-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: 164252503
• PubChem CID: 16398815

理论计算性质

• Acid pKa: 15.169945
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.5054193
• LogD (pH = 7.4): 4.5054193
• Log P: 4.5054193
• 摩尔折射率: 126.2497 cm^3
• 极化性: 49.963478 Å^3
• 极化表面积: 56.41 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