(15S)-13-(2-ethylphenyl)-10-[4-(propan-2-yl)phenyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione

• ChemBase编号: 202479
• 分子式: C30H29N3O2
• 平均质量: 463.57016
• 单一同位素质量: 463.22597718
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C(C)C)[nH]c2c1cccc2)c1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1N1C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C(C)C)[nH]c2c1cccc2
• InChI: InChI=1S/C30H29N3O2/c1-4-19-9-5-8-12-25(19)33-29(34)26-17-23-22-10-6-7-11-24(22)31-27(23)28(32(26)30(33)35)21-15-13-20(14-16-21)18(2)3/h5-16,18,26,28,31H,4,17H2,1-3H3/t26-,28?/m0/s1
• InChIKey: OHRGJJCVDTWAGY-QODXOHEASA-N

名称和登记号

名称

• IUPAC标准名: (15S)-13-(2-ethylphenyl)-10-[4-(propan-2-yl)phenyl]-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraene-12,14-dione
• IUPAC传统名: (15S)-13-(2-ethylphenyl)-10-(4-isopropylphenyl)-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraene-12,14-dione

登记号

• PubChem SID: 164258389
• PubChem CID: 16400178

理论计算性质

• Acid pKa: 12.926652
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 6.6374106
• LogD (pH = 7.4): 6.637409
• Log P: 6.6374106
• 摩尔折射率: 137.3644 cm^3
• 极化性: 53.9535 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: false

分子性质

产品相关信息

• 简要说明: Rotamers
• 分类: Derivatives & analogs of Natural Compounds