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

• ChemBase编号: 201612
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c12c(C[C@@H]3N(C(=O)CN(C3=O)CCCO)C2C)c2c([nH]1)cccc2
• Canonical SMILES: OCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2C)[nH]c2c1cccc2
• InChI: InChI=1S/C18H21N3O3/c1-11-17-13(12-5-2-3-6-14(12)19-17)9-15-18(24)20(7-4-8-22)10-16(23)21(11)15/h2-3,5-6,11,15,19,22H,4,7-10H2,1H3/t11?,15-/m0/s1
• InChIKey: NBSFBPWFMYFHGY-MHTVFEQDSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-(3-hydroxypropyl)-2-methyl-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)-2-methyl-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: 164257522
• PubChem CID: 16399890

理论计算性质

• Acid pKa: 15.198433
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.01829943
• LogD (pH = 7.4): 0.018299425
• Log P: 0.018299432
• 摩尔折射率: 89.6084 cm^3
• 极化性: 35.517612 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: Derivatives & analogs of Natural Compounds