3-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]-N-(4-methylcyclohexyl)benzamide

• ChemBase编号: 202233
• 分子式: C28H30N4O3
• 平均质量: 470.5628
• 单一同位素质量: 470.23179084
• SMILES: [C@]12(N(C(=O)N(C1=O)c1cc(C(=O)NC3CCC(CC3)C)ccc1)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: CC1CCC(CC1)NC(=O)c1cccc(c1)N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C28H30N4O3/c1-17-10-12-19(13-11-17)29-25(33)18-6-5-7-20(16-18)32-26(34)28(2)24-22(14-15-31(28)27(32)35)21-8-3-4-9-23(21)30-24/h3-9,16-17,19,30H,10-15H2,1-2H3,(H,29,33)/t17?,19?,28-/m0/s1
• InChIKey: DXRRQWWUMLHCOQ-SUXCPEAKSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]-N-(4-methylcyclohexyl)benzamide
• IUPAC传统名: 3-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]-N-(4-methylcyclohexyl)benzamide

登记号

• PubChem SID: 164258143
• PubChem CID: 16400035

理论计算性质

• Acid pKa: 14.465654
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.243542
• LogD (pH = 7.4): 4.243543
• Log P: 4.243543
• 摩尔折射率: 133.4998 cm^3
• 极化性: 52.09967 Å^3
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds