(2S)-N-benzyl-2-[(2S)-12-methoxy-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: 207241
• 分子式: C25H26N4O4
• 平均质量: 446.49834
• 单一同位素质量: 446.19540533
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NCc1ccccc1)C)CCc1c2[nH]c2c1cc(cc2)OC)C
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(C3=O)[C@H](C(=O)NCc1ccccc1)C
• InChI: InChI=1S/C25H26N4O4/c1-15(22(30)26-14-16-7-5-4-6-8-16)29-23(31)25(2)21-18(11-12-28(25)24(29)32)19-13-17(33-3)9-10-20(19)27-21/h4-10,13,15,27H,11-12,14H2,1-3H3,(H,26,30)/t15-,25-/m0/s1
• InChIKey: BXZMQZWYVUZBTK-MQNRADLISA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-benzyl-2-[(2S)-12-methoxy-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-benzyl-2-[(2S)-12-methoxy-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: 164263151
• PubChem CID: 16401800

理论计算性质

• Acid pKa: 14.876384
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4552615
• LogD (pH = 7.4): 2.4552615
• Log P: 2.4552615
• 摩尔折射率: 122.5575 cm^3
• 极化性: 48.21563 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