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

• ChemBase编号: 193375
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: N12[C@H](C(=O)N(CC1=O)CCCO)Cc1c([nH]c3c1cccc3)C2
• Canonical SMILES: OCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2)[nH]c2c1cccc2
• InChI: InChI=1S/C17H19N3O3/c21-7-3-6-19-10-16(22)20-9-14-12(8-15(20)17(19)23)11-4-1-2-5-13(11)18-14/h1-2,4-5,15,18,21H,3,6-10H2/t15-/m0/s1
• InChIKey: DPXNUOUCOYLRQK-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-(3-hydroxypropyl)-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-hydroxypropyl)-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: 164249285
• PubChem CID: 1795957

理论计算性质

• Acid pKa: 15.255733
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.39827558
• LogD (pH = 7.4): -0.39827558
• Log P: -0.39827558
• 摩尔折射率: 85.1896 cm^3
• 极化性: 33.677776 Å^3
• 极化表面积: 76.64 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