(2S)-N-[(4-ethylphenyl)methyl]-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: 205183
• 分子式: C27H30N4O4
• 平均质量: 474.5515
• 单一同位素质量: 474.22670546
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NCc1ccc(cc1)CC)C)CCc1c2[nH]c2c1cc(cc2)OC)C
• Canonical SMILES: CCc1ccc(cc1)CNC(=O)[C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cc(cc3)OC)C
• InChI: InChI=1S/C27H30N4O4/c1-5-17-6-8-18(9-7-17)15-28-24(32)16(2)31-25(33)27(3)23-20(12-13-30(27)26(31)34)21-14-19(35-4)10-11-22(21)29-23/h6-11,14,16,29H,5,12-13,15H2,1-4H3,(H,28,32)/t16-,27-/m0/s1
• InChIKey: MQPZBBCBBCGPEC-OQRWROFFSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[(4-ethylphenyl)methyl]-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-[(4-ethylphenyl)methyl]-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: 164261093
• PubChem CID: 16401308

理论计算性质

• Acid pKa: 14.93115
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4132514
• LogD (pH = 7.4): 3.4132514
• Log P: 3.4132514
• 摩尔折射率: 132.1997 cm^3
• 极化性: 51.819435 Å^3
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 6
• 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