(2S)-N-[(2-chloro-6-fluorophenyl)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]propanamide

• ChemBase编号: 202991
• 分子式: C24H22ClFN4O3
• 平均质量: 468.9078832
• 单一同位素质量: 468.13644648
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NCc1c(F)cccc1Cl)C)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: O=C([C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C)NCc1c(F)cccc1Cl
• InChI: InChI=1S/C24H22ClFN4O3/c1-13(21(31)27-12-16-17(25)7-5-8-18(16)26)30-22(32)24(2)20-15(10-11-29(24)23(30)33)14-6-3-4-9-19(14)28-20/h3-9,13,28H,10-12H2,1-2H3,(H,27,31)/t13-,24-/m0/s1
• InChIKey: FHZRIROWYFCPID-RZFZLAGVSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[(2-chloro-6-fluorophenyl)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]propanamide
• IUPAC传统名: (2S)-N-[(2-chloro-6-fluorophenyl)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]propanamide

登记号

• PubChem SID: 164258901
• PubChem CID: 16400474

理论计算性质

• Acid pKa: 13.886593
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3596792
• LogD (pH = 7.4): 3.3596792
• Log P: 3.3596792
• 摩尔折射率: 121.1155 cm^3
• 极化性: 47.267418 Å^3
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 4
• 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