(8S)-6-cyclopentyl-2-(4-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase编号: 204307
• 分子式: C25H24N4O4
• 平均质量: 444.48246
• 单一同位素质量: 444.17975527
• SMILES: N12[C@H](C(=O)N(CC1=O)C1CCCC1)Cc1c(C2c2ccc([N+](=O)[O-])cc2)[nH]c2c1cccc2
• Canonical SMILES: O=C1N(CC(=O)N2[C@H]1Cc1c(C2c2ccc(cc2)[N+](=O)[O-])[nH]c2c1cccc2)C1CCCC1
• InChI: InChI=1S/C25H24N4O4/c30-22-14-27(16-5-1-2-6-16)25(31)21-13-19-18-7-3-4-8-20(18)26-23(19)24(28(21)22)15-9-11-17(12-10-15)29(32)33/h3-4,7-12,16,21,24,26H,1-2,5-6,13-14H2/t21-,24?/m0/s1
• InChIKey: SSIFSZDXPSPDCV-XEGCMXMBSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-cyclopentyl-2-(4-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC传统名: (8S)-6-cyclopentyl-2-(4-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

登记号

• PubChem SID: 164260217
• PubChem CID: 16401106

理论计算性质

• Acid pKa: 15.169935
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.310793
• LogD (pH = 7.4): 3.310793
• Log P: 3.310793
• 摩尔折射率: 122.0526 cm^3
• 极化性: 47.458958 Å^3
• 极化表面积: 102.23 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