methyl 2-[(15S)-10,10-dimethyl-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]acetate

• ChemBase编号: 193461
• 分子式: C18H19N3O4
• 平均质量: 341.36116
• 单一同位素质量: 341.1375561
• SMILES: N1(C(=O)N2C(c3c(C[C@H]2C1=O)c1c([nH]3)cccc1)(C)C)CC(=O)OC
• Canonical SMILES: COC(=O)CN1C(=O)[C@H]2N(C1=O)C(C)(C)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C18H19N3O4/c1-18(2)15-11(10-6-4-5-7-12(10)19-15)8-13-16(23)20(9-14(22)25-3)17(24)21(13)18/h4-7,13,19H,8-9H2,1-3H3/t13-/m0/s1
• InChIKey: VWZKKIYBOJPDDM-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(15S)-10,10-dimethyl-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]acetate
• IUPAC传统名: methyl 2-[(15S)-10,10-dimethyl-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]acetate

登记号

• PubChem SID: 164249371
• PubChem CID: 1796065

理论计算性质

• Acid pKa: 14.673192
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3132417
• LogD (pH = 7.4): 1.3132417
• Log P: 1.3132417
• 摩尔折射率: 89.3817 cm^3
• 极化性: 35.67748 Å^3
• 极化表面积: 82.71 Å^2
• 可自由旋转的化学键: 3
• 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