N-[(8S)-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: 198340
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: N12[C@H](C(=O)N(CC1=O)NC(=O)OC(C)(C)C)Cc1c([nH]c3c1cccc3)C2
• Canonical SMILES: O=C(OC(C)(C)C)NN1CC(=O)N2[C@H](C1=O)Cc1c(C2)[nH]c2c1cccc2
• InChI: InChI=1S/C19H22N4O4/c1-19(2,3)27-18(26)21-23-10-16(24)22-9-14-12(8-15(22)17(23)25)11-6-4-5-7-13(11)20-14/h4-7,15,20H,8-10H2,1-3H3,(H,21,26)/t15-/m0/s1
• InChIKey: VUWLDCQLFRPKFB-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(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](tert-butoxy)formamide
• IUPAC传统名: N-[(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](tert-butoxy)formamide

登记号

• PubChem SID: 164254250
• PubChem CID: 7004333

理论计算性质

• Acid pKa: 11.312914
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0919914
• LogD (pH = 7.4): 1.091945
• Log P: 1.091992
• 摩尔折射率: 97.4303 cm^3
• 极化性: 38.661495 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: Derivatives & analogs of Natural Compounds