N-[(2S)-2-methyl-3,6-dioxo-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraen-4-yl](tert-butoxy)formamide

• ChemBase编号: 190731
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: [C@@]12(c3c(c4c([nH]3)cccc4)CCN2C(=O)CN(C1=O)NC(=O)OC(C)(C)C)C
• Canonical SMILES: O=C(OC(C)(C)C)NN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C20H24N4O4/c1-19(2,3)28-18(27)22-24-11-15(25)23-10-9-13-12-7-5-6-8-14(12)21-16(13)20(23,4)17(24)26/h5-8,21H,9-11H2,1-4H3,(H,22,27)/t20-/m0/s1
• InChIKey: VZSKKFKGLWNIFC-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-2-methyl-3,6-dioxo-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraen-4-yl](tert-butoxy)formamide
• IUPAC传统名: N-[(2S)-2-methyl-3,6-dioxo-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraen-4-yl](tert-butoxy)formamide

登记号

• PubChem SID: 164246641
• PubChem CID: 6569047

理论计算性质

• Acid pKa: 11.338018
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5247574
• LogD (pH = 7.4): 1.5247135
• Log P: 1.5247579
• 摩尔折射率: 102.1436 cm^3
• 极化性: 40.496937 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