(1R,18R)-18-methyl-6,10-diazatetracyclo[8.8.0.02,6.011,16]octadeca-2,4,11(16)-triene-15,17-dione

• ChemBase编号: 186096
• 分子式: C17H20N2O2
• 平均质量: 284.3529
• 单一同位素质量: 284.15247789
• SMILES: C12=C(N3[C@H]([C@H](C1=O)C)c1n(ccc1)CCC3)CCCC2=O
• Canonical SMILES: C[C@H]1C(=O)C2=C(N3[C@H]1c1cccn1CCC3)CCCC2=O
• InChI: InChI=1S/C17H20N2O2/c1-11-16-13-6-3-8-18(13)9-4-10-19(16)12-5-2-7-14(20)15(12)17(11)21/h3,6,8,11,16H,2,4-5,7,9-10H2,1H3/t11-,16-/m1/s1
• InChIKey: OPXRWFOXVXXQCO-BDJLRTHQSA-N

名称和登记号

名称

• IUPAC标准名: (1R,18R)-18-methyl-6,10-diazatetracyclo[8.8.0.0^2,^6.0^1^1,^1^6]octadeca-2,4,11(16)-triene-15,17-dione
• IUPAC传统名: (1R,18R)-18-methyl-6,10-diazatetracyclo[8.8.0.0^2,^6.0^1^1,^1^6]octadeca-2,4,11(16)-triene-15,17-dione

登记号

• PubChem SID: 164242006
• PubChem CID: 6546179

理论计算性质

• Acid pKa: 18.158358
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1203282
• LogD (pH = 7.4): 2.131993
• Log P: 2.1321437
• 摩尔折射率: 82.1662 cm^3
• 极化性: 30.747066 Å^3
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Conformers
• 分类: Rare Derivatives of Natural Compounds