N-benzyl-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]benzamide

• ChemBase编号: 208221
• 分子式: C36H32N4O3
• 平均质量: 568.66428
• 单一同位素质量: 568.2474409
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C(C)C)[nH]c2c1cccc2)c1c(C(=O)NCc2ccccc2)cccc1
• Canonical SMILES: CC(c1ccc(cc1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)NCc1ccccc1)C
• InChI: InChI=1S/C36H32N4O3/c1-22(2)24-16-18-25(19-17-24)33-32-28(26-12-6-8-14-29(26)38-32)20-31-35(42)40(36(43)39(31)33)30-15-9-7-13-27(30)34(41)37-21-23-10-4-3-5-11-23/h3-19,22,31,33,38H,20-21H2,1-2H3,(H,37,41)/t31-,33?/m0/s1
• InChIKey: VOQZXWXNNVPPRK-MOJIJOCKSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-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]benzamide
• IUPAC传统名: N-benzyl-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: 164264131
• PubChem CID: 16402141

理论计算性质

• Acid pKa: 12.891738
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 6.47821
• LogD (pH = 7.4): 6.4782085
• Log P: 6.47821
• 摩尔折射率: 166.3099 cm^3
• 极化性: 64.59506 Å^3
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 6
• 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