(2S)-N-cycloheptyl-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: 203484
• 分子式: C24H30N4O3
• 平均质量: 422.52
• 单一同位素质量: 422.23179084
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NC1CCCCCC1)C)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: O=C([C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C)NC1CCCCCC1
• InChI: InChI=1S/C24H30N4O3/c1-15(21(29)25-16-9-5-3-4-6-10-16)28-22(30)24(2)20-18(13-14-27(24)23(28)31)17-11-7-8-12-19(17)26-20/h7-8,11-12,15-16,26H,3-6,9-10,13-14H2,1-2H3,(H,25,29)/t15-,24-/m0/s1
• InChIKey: FBXKCLWEUPMWKD-OWJWWREXSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-cycloheptyl-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-cycloheptyl-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: 164259394
• PubChem CID: 7091471

理论计算性质

• Acid pKa: 14.833425
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1322987
• LogD (pH = 7.4): 3.1322987
• Log P: 3.1322987
• 摩尔折射率: 117.0969 cm^3
• 极化性: 46.42627 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