(2S)-N-cyclopropyl-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: 209919
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NC1CC1)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)NC1CC1)C
• InChI: InChI=1S/C22H26N4O3/c1-12(2)17(19(27)23-13-8-9-13)26-20(28)22(3)18-15(10-11-25(22)21(26)29)14-6-4-5-7-16(14)24-18/h4-7,12-13,17,24H,8-11H2,1-3H3,(H,23,27)/t17-,22-/m0/s1
• InChIKey: UWZYFRAAONHVCD-JTSKRJEESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-cyclopropyl-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-cyclopropyl-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: 164265829
• PubChem CID: 7093667

理论计算性质

• Acid pKa: 14.797958
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2415195
• LogD (pH = 7.4): 2.2415192
• Log P: 2.2415195
• 摩尔折射率: 107.6885 cm^3
• 极化性: 42.74498 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