(2R)-2-methyl-5-propyl-7,18-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),12,14,16-tetraen-6-one

• ChemBase编号: 180730
• 分子式: C20H26N2O
• 平均质量: 310.43324
• 单一同位素质量: 310.20451346
• SMILES: c12[C@@]3(N(C(=O)C(CC3)CCC)CCCc2c2c([nH]1)cccc2)C
• Canonical SMILES: CCCC1CC[C@]2(N(C1=O)CCCc1c2[nH]c2c1cccc2)C
• InChI: InChI=1S/C20H26N2O/c1-3-7-14-11-12-20(2)18-16(9-6-13-22(20)19(14)23)15-8-4-5-10-17(15)21-18/h4-5,8,10,14,21H,3,6-7,9,11-13H2,1-2H3/t14?,20-/m1/s1
• InChIKey: XPZHHBKQVGOLSX-YBMSBYLISA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-methyl-5-propyl-7,18-diazatetracyclo[9.7.0.0^2,^7.0^1^2,^1^7]octadeca-1(11),12,14,16-tetraen-6-one
• IUPAC传统名: (2R)-2-methyl-5-propyl-7,18-diazatetracyclo[9.7.0.0^2,^7.0^1^2,^1^7]octadeca-1(11),12,14,16-tetraen-6-one

登记号

• PubChem SID: 164236640
• PubChem CID: 16395039

理论计算性质

• Acid pKa: 15.23405
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.0887914
• LogD (pH = 7.4): 4.088796
• Log P: 4.088796
• 摩尔折射率: 93.3277 cm^3
• 极化性: 37.421333 Å^3
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 2
• 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