(2S)-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]-N-(oxolan-2-ylmethyl)butanamide

• ChemBase编号: 208701
• 分子式: C24H30N4O4
• 平均质量: 438.5194
• 单一同位素质量: 438.22670546
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NCC1OCCC1)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)NCC1CCCO1)C
• InChI: InChI=1S/C24H30N4O4/c1-14(2)19(21(29)25-13-15-7-6-12-32-15)28-22(30)24(3)20-17(10-11-27(24)23(28)31)16-8-4-5-9-18(16)26-20/h4-5,8-9,14-15,19,26H,6-7,10-13H2,1-3H3,(H,25,29)/t15?,19-,24-/m0/s1
• InChIKey: BJLNUBUORVZSKO-BWSIVBPESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-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]-N-(oxolan-2-ylmethyl)butanamide
• IUPAC传统名: (2S)-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]-N-(oxolan-2-ylmethyl)butanamide

登记号

• PubChem SID: 164264611
• PubChem CID: 16402381

理论计算性质

• Acid pKa: 14.803803
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1945438
• LogD (pH = 7.4): 2.1945438
• Log P: 2.1945438
• 摩尔折射率: 118.732 cm^3
• 极化性: 47.12625 Å^3
• 极化表面积: 94.74 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

• 分类: Derivatives & analogs of Natural Compounds