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-methylbutyl)benzamide

• ChemBase编号: 208968
• 分子式: C34H36N4O3
• 平均质量: 548.67464
• 单一同位素质量: 548.27874103
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C(C)C)[nH]c2c1cccc2)c1c(C(=O)NCCC(C)C)cccc1
• Canonical SMILES: CC(CCNC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1ccc(cc1)C(C)C)c1c(C2)c2ccccc2[nH]1)C
• InChI: InChI=1S/C34H36N4O3/c1-20(2)17-18-35-32(39)25-10-6-8-12-28(25)38-33(40)29-19-26-24-9-5-7-11-27(24)36-30(26)31(37(29)34(38)41)23-15-13-22(14-16-23)21(3)4/h5-16,20-21,29,31,36H,17-19H2,1-4H3,(H,35,39)/t29-,31?/m0/s1
• InChIKey: ZYWLWONBVXQHAR-QHSFNAQHSA-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-methylbutyl)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-methylbutyl)benzamide

登记号

• PubChem SID: 164264878
• PubChem CID: 16402524

理论计算性质

• Acid pKa: 12.893495
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 6.364655
• LogD (pH = 7.4): 6.3646536
• Log P: 6.364655
• 摩尔折射率: 160.1195 cm^3
• 极化性: 62.359146 Å^3
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 7
• 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