N-[(8S)-2-(3-nitrophenyl)-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: 196563
• 分子式: C25H25N5O6
• 平均质量: 491.4959
• 单一同位素质量: 491.18048355
• SMILES: N12C(c3c(C[C@H]2C(=O)N(CC1=O)NC(=O)OC(C)(C)C)c1c([nH]3)cccc1)c1cc([N+](=O)[O-])ccc1
• Canonical SMILES: O=C(OC(C)(C)C)NN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2cccc(c2)[N+](=O)[O-])[nH]c2c1cccc2
• InChI: InChI=1S/C25H25N5O6/c1-25(2,3)36-24(33)27-28-13-20(31)29-19(23(28)32)12-17-16-9-4-5-10-18(16)26-21(17)22(29)14-7-6-8-15(11-14)30(34)35/h4-11,19,22,26H,12-13H2,1-3H3,(H,27,33)/t19-,22?/m0/s1
• InChIKey: RSTAFMPVVFQLRI-YDNXMHBPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8S)-2-(3-nitrophenyl)-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-(3-nitrophenyl)-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: 164252473
• PubChem CID: 16398806

理论计算性质

• Acid pKa: 10.836315
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8162146
• LogD (pH = 7.4): 2.8160756
• Log P: 2.8162165
• 摩尔折射率: 129.0378 cm^3
• 极化性: 50.13396 Å^3
• 极化表面积: 140.56 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