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-(3-methoxypropyl)benzamide

• ChemBase编号: 208875
• 分子式: C33H34N4O4
• 平均质量: 550.64746
• 单一同位素质量: 550.25800559
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C(C)C)[nH]c2c1cccc2)c1c(C(=O)NCCCOC)cccc1
• Canonical SMILES: COCCCNC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1ccc(cc1)C(C)C)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C33H34N4O4/c1-20(2)21-13-15-22(16-14-21)30-29-25(23-9-4-6-11-26(23)35-29)19-28-32(39)37(33(40)36(28)30)27-12-7-5-10-24(27)31(38)34-17-8-18-41-3/h4-7,9-16,20,28,30,35H,8,17-19H2,1-3H3,(H,34,38)/t28-,30?/m0/s1
• InChIKey: WUSJUDCGPIESKR-MBCWZBCWSA-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-(3-methoxypropyl)benzamide
• IUPAC传统名: 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]-N-(3-methoxypropyl)benzamide

登记号

• PubChem SID: 164264785
• PubChem CID: 16402476

理论计算性质

• Acid pKa: 12.893433
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.766721
• LogD (pH = 7.4): 4.76672
• Log P: 4.7667212
• 摩尔折射率: 157.6062 cm^3
• 极化性: 61.196365 Å^3
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 8
• 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