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](tert-butoxy)formamide

• ChemBase编号: 191239
• 分子式: C21H26N4O4
• 平均质量: 398.45554
• 单一同位素质量: 398.19540533
• SMILES: c12c(C[C@@H]3N(C1(C)C)C(=O)CN(C3=O)NC(=O)OC(C)(C)C)c1c([nH]2)cccc1
• Canonical SMILES: O=C(OC(C)(C)C)NN1CC(=O)N2[C@H](C1=O)Cc1c(C2(C)C)[nH]c2c1cccc2
• InChI: InChI=1S/C21H26N4O4/c1-20(2,3)29-19(28)23-24-11-16(26)25-15(18(24)27)10-13-12-8-6-7-9-14(12)22-17(13)21(25,4)5/h6-9,15,22H,10-11H2,1-5H3,(H,23,28)/t15-/m0/s1
• InChIKey: CNVZKEHBNVIDCB-HNNXBMFYSA-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](tert-butoxy)formamide
• 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](tert-butoxy)formamide

登记号

• PubChem SID: 164247149
• PubChem CID: 1769560

理论计算性质

• Acid pKa: 11.390717
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7891432
• LogD (pH = 7.4): 1.7891045
• Log P: 1.7891437
• 摩尔折射率: 106.4873 cm^3
• 极化性: 42.33542 Å^3
• 极化表面积: 94.74 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: Rare Derivatives of Natural Compounds