(8S)-6-butyl-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: 201306
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c12c(C[C@@H]3N(C(=O)CN(C3=O)CCCC)C2C)c2c([nH]1)cccc2
• Canonical SMILES: CCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2C)[nH]c2c1cccc2
• InChI: InChI=1S/C19H23N3O2/c1-3-4-9-21-11-17(23)22-12(2)18-14(10-16(22)19(21)24)13-7-5-6-8-15(13)20-18/h5-8,12,16,20H,3-4,9-11H2,1-2H3/t12?,16-/m0/s1
• InChIKey: IEHDTQWBSMOEJN-INSVYWFGSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-butyl-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-butyl-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: 164257216
• PubChem CID: 16399825

理论计算性质

• Acid pKa: 15.286995
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9723407
• LogD (pH = 7.4): 1.9723407
• Log P: 1.9723407
• 摩尔折射率: 92.3243 cm^3
• 极化性: 36.742435 Å^3
• 极化表面积: 56.41 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