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

• ChemBase编号: 196718
• 分子式: C32H40N4O2
• 平均质量: 512.6856
• 单一同位素质量: 512.31512654
• SMILES: N12[C@H](C(=O)N(C3CC(NC(C3)(C)C)(C)C)CC1=O)Cc1c(C2c2ccc(cc2)C(C)C)[nH]c2c1cccc2
• Canonical SMILES: O=C1CN(C2CC(C)(C)NC(C2)(C)C)C(=O)[C@H]2N1C(c1ccc(cc1)C(C)C)c1c(C2)c2c([nH]1)cccc2
• InChI: InChI=1S/C32H40N4O2/c1-19(2)20-11-13-21(14-12-20)29-28-24(23-9-7-8-10-25(23)33-28)15-26-30(38)35(18-27(37)36(26)29)22-16-31(3,4)34-32(5,6)17-22/h7-14,19,22,26,29,33-34H,15-18H2,1-6H3/t26-,29?/m0/s1
• InChIKey: SBYRWCGEUZZDJO-QUWDGAPNSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-2-[4-(propan-2-yl)phenyl]-6-(2,2,6,6-tetramethylpiperidin-4-yl)-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-(2,2,6,6-tetramethylpiperidin-4-yl)-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: 164252628
• PubChem CID: 16398840

理论计算性质

• Acid pKa: 15.169943
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0668795
• LogD (pH = 7.4): 1.5037928
• Log P: 4.2991776
• 摩尔折射率: 150.7759 cm^3
• 极化性: 59.976894 Å^3
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds