2-[(15S)-12,14-dioxo-10-[4-(propan-2-yl)phenyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-(propan-2-yl)benzamide

• ChemBase编号: 212756
• 分子式: C32H32N4O3
• 平均质量: 520.62148
• 单一同位素质量: 520.2474409
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C(C)C)[nH]c2c1cccc2)c1c(C(=O)NC(C)C)cccc1
• Canonical SMILES: CC(NC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1ccc(cc1)C(C)C)c1c(C2)c2ccccc2[nH]1)C
• InChI: InChI=1S/C32H32N4O3/c1-18(2)20-13-15-21(16-14-20)29-28-24(22-9-5-7-11-25(22)34-28)17-27-31(38)36(32(39)35(27)29)26-12-8-6-10-23(26)30(37)33-19(3)4/h5-16,18-19,27,29,34H,17H2,1-4H3,(H,33,37)/t27-,29?/m0/s1
• InChIKey: SOOKEHKHXDIASM-BVOOQYFDSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(15S)-12,14-dioxo-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-tetraen-13-yl]-N-(propan-2-yl)benzamide
• IUPAC传统名: N-isopropyl-2-[(15S)-10-(4-isopropylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide

登记号

• PubChem SID: 164268666
• PubChem CID: 16404640

理论计算性质

• Log P: 5.5271196
• 摩尔折射率: 150.8647 cm^3
• 极化性: 58.67075 Å^3
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false
• Acid pKa: 12.899291
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.5271196
• LogD (pH = 7.4): 5.5271187

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds