methyl 4-[(8S)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]butanoate

• ChemBase编号: 218464
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: N12[C@H](C(=O)N(CC1=O)CCCC(=O)OC)Cc1c([nH]c3c1cccc3)C2
• Canonical SMILES: COC(=O)CCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2)[nH]c2c1cccc2
• InChI: InChI=1S/C19H21N3O4/c1-26-18(24)7-4-8-21-11-17(23)22-10-15-13(9-16(22)19(21)25)12-5-2-3-6-14(12)20-15/h2-3,5-6,16,20H,4,7-11H2,1H3/t16-/m0/s1
• InChIKey: JMEWJFXXHKDXDL-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(8S)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraen-6-yl]butanoate
• IUPAC传统名: methyl 4-[(8S)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraen-6-yl]butanoate

登记号

• PubChem SID: 164274374
• PubChem CID: 16408426

理论计算性质

• Acid pKa: 15.358375
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.381418
• LogD (pH = 7.4): 0.381418
• Log P: 0.381418
• 摩尔折射率: 94.34 cm^3
• 极化性: 37.51558 Å^3
• 极化表面积: 82.71 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