N-[(8S)-2,2-dimethyl-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]-N-(furan-2-carbonyl)furan-2-carboxamide

• ChemBase编号: 191335
• 分子式: C26H22N4O6
• 平均质量: 486.47608
• 单一同位素质量: 486.15393444
• SMILES: N1(N(C(=O)c2occc2)C(=O)c2occc2)C(=O)[C@H]2N(C(c3c(C2)c2c([nH]3)cccc2)(C)C)C(=O)C1
• Canonical SMILES: O=C(N(C(=O)c1ccco1)N1CC(=O)N2[C@H](C1=O)Cc1c(C2(C)C)[nH]c2c1cccc2)c1ccco1
• InChI: InChI=1S/C26H22N4O6/c1-26(2)22-16(15-7-3-4-8-17(15)27-22)13-18-23(32)28(14-21(31)29(18)26)30(24(33)19-9-5-11-35-19)25(34)20-10-6-12-36-20/h3-12,18,27H,13-14H2,1-2H3/t18-/m0/s1
• InChIKey: KXXAVKDEFAHWTF-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8S)-2,2-dimethyl-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]-N-(furan-2-carbonyl)furan-2-carboxamide
• IUPAC传统名: N-[(8S)-2,2-dimethyl-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]-N-(furan-2-carbonyl)furan-2-carboxamide

登记号

• PubChem SID: 164247245
• PubChem CID: 1769679

理论计算性质

• Acid pKa: 15.051948
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9333434
• LogD (pH = 7.4): 1.9333434
• Log P: 1.9333434
• 摩尔折射率: 126.7468 cm^3
• 极化性: 48.74108 Å^3
• 极化表面积: 120.07 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