(8S)-6-[3-(morpholin-4-yl)propyl]-2-(3-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: 196764
• 分子式: C27H29N5O5
• 平均质量: 503.54966
• 单一同位素质量: 503.21686905
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCCN1CCOCC1)c1c([nH]3)cccc1)c1cc([N+](=O)[O-])ccc1
• Canonical SMILES: O=C1N(CCCN2CCOCC2)CC(=O)N2[C@H]1Cc1c(C2c2cccc(c2)[N+](=O)[O-])[nH]c2c1cccc2
• InChI: InChI=1S/C27H29N5O5/c33-24-17-30(10-4-9-29-11-13-37-14-12-29)27(34)23-16-21-20-7-1-2-8-22(20)28-25(21)26(31(23)24)18-5-3-6-19(15-18)32(35)36/h1-3,5-8,15,23,26,28H,4,9-14,16-17H2/t23-,26?/m0/s1
• InChIKey: GKDAGOFUSGVTRO-ZZHFZYNASA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-[3-(morpholin-4-yl)propyl]-2-(3-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-[3-(morpholin-4-yl)propyl]-2-(3-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: 164252674
• PubChem CID: 16398853

理论计算性质

• Acid pKa: 15.169917
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.37204775
• LogD (pH = 7.4): 1.6889881
• Log P: 1.8161949
• 摩尔折射率: 137.5984 cm^3
• 极化性: 53.369537 Å^3
• 极化表面积: 114.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds