(2S)-N-[2-(cyclohex-1-en-1-yl)ethyl]-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: 205480
• 分子式: C26H32N4O4
• 平均质量: 464.55668
• 单一同位素质量: 464.24235552
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NCCC1=CCCCC1)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)NCCC1=CCCCC1)C
• InChI: InChI=1S/C26H32N4O4/c1-16(23(31)27-13-11-17-7-5-4-6-8-17)30-24(32)26(2)22-19(12-14-29(26)25(30)33)20-15-18(34-3)9-10-21(20)28-22/h7,9-10,15-16,28H,4-6,8,11-14H2,1-3H3,(H,27,31)/t16-,26-/m0/s1
• InChIKey: WMYQFZTYYJFAAC-QMTYFTJSSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[2-(cyclohex-1-en-1-yl)ethyl]-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-[2-(cyclohex-1-en-1-yl)ethyl]-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: 164261390
• PubChem CID: 16401384

理论计算性质

• Acid pKa: 15.034863
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.806107
• LogD (pH = 7.4): 2.806107
• Log P: 2.806107
• 摩尔折射率: 129.2179 cm^3
• 极化性: 50.54572 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