(2S)-N-[(2-chlorophenyl)methyl]-3-methyl-2-[(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]butanamide

• ChemBase编号: 208004
• 分子式: C26H27ClN4O3
• 平均质量: 478.97058
• 单一同位素质量: 478.17716842
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NCc1c(Cl)cccc1)C(C)C)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: CC([C@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C(=O)NCc1ccccc1Cl)C
• InChI: InChI=1S/C26H27ClN4O3/c1-15(2)21(23(32)28-14-16-8-4-6-10-19(16)27)31-24(33)26(3)22-18(12-13-30(26)25(31)34)17-9-5-7-11-20(17)29-22/h4-11,15,21,29H,12-14H2,1-3H3,(H,28,32)/t21-,26-/m0/s1
• InChIKey: KTCXMOMIASAOKU-LVXARBLLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[(2-chlorophenyl)methyl]-3-methyl-2-[(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]butanamide
• IUPAC传统名: (2S)-N-[(2-chlorophenyl)methyl]-3-methyl-2-[(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]butanamide

登记号

• PubChem SID: 164263914
• PubChem CID: 16402028

理论计算性质

• Acid pKa: 14.4502125
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.1044726
• LogD (pH = 7.4): 4.1044726
• Log P: 4.1044726
• 摩尔折射率: 129.8947 cm^3
• 极化性: 51.24878 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: true

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds