(2R)-2-{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}-N-[(3-methoxyphenyl)methyl]propanamide

• ChemBase编号: 209901
• 分子式: C26H28N4O5
• 平均质量: 476.52432
• 单一同位素质量: 476.20597002
• SMILES: C12(N(C(=O)N(C1=O)[C@@H](C(=O)NCc1cc(OC)ccc1)C)CCc1c2[nH]c2c1cc(cc2)OC)C
• Canonical SMILES: COc1cccc(c1)CNC(=O)[C@H](N1C(=O)N2C(C1=O)(C)c1[nH]c3c(c1CC2)cc(cc3)OC)C
• InChI: InChI=1S/C26H28N4O5/c1-15(23(31)27-14-16-6-5-7-17(12-16)34-3)30-24(32)26(2)22-19(10-11-29(26)25(30)33)20-13-18(35-4)8-9-21(20)28-22/h5-9,12-13,15,28H,10-11,14H2,1-4H3,(H,27,31)/t15-,26?/m1/s1
• InChIKey: HREOLPRMWYAWMI-GJNAARLKSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-{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}-N-[(3-methoxyphenyl)methyl]propanamide
• IUPAC传统名: (2R)-2-{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}-N-[(3-methoxyphenyl)methyl]propanamide

登记号

• PubChem SID: 164265811
• PubChem CID: 16403018

理论计算性质

• Acid pKa: 14.790085
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2975903
• LogD (pH = 7.4): 2.2975903
• Log P: 2.2975903
• 摩尔折射率: 129.0207 cm^3
• 极化性: 50.739864 Å^3
• 极化表面积: 103.97 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