4-(2,4-dimethylazetidine-1-carbonyl)-6-methyl-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,9,12,14-pentaene

• ChemBase编号: 128151
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: C1=C2c3cccc4c3c(c[nH]4)CC2N(C)CC1C(=O)N1C(C)CC1C
• Canonical SMILES: CN1CC(C=C2C1Cc1c[nH]c3c1c2ccc3)C(=O)N1C(C)CC1C
• InChI: InChI=1S/C21H25N3O/c1-12-7-13(2)24(12)21(25)15-8-17-16-5-4-6-18-20(16)14(10-22-18)9-19(17)23(3)11-15/h4-6,8,10,12-13,15,19,22H,7,9,11H2,1-3H3
• InChIKey: DUKNIHFTDAXJON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4-dimethylazetidine-1-carbonyl)-6-methyl-6,11-diazatetracyclo[7.6.1.0^2,^7.0^1^2,^1^6]hexadeca-1(16),2,9,12,14-pentaene
• IUPAC传统名: 4-(2,4-dimethylazetidine-1-carbonyl)-6-methyl-6,11-diazatetracyclo[7.6.1.0^2,^7.0^1^2,^1^6]hexadeca-1(16),2,9,12,14-pentaene
• 别名: Lysergic acid 2,4-dimethylazetidine; Lysergic acid 2,4-dimethylazetidide

登记号

• CAS号: 470666-31-0
• PubChem SID: 162222465
• PubChem CID: 71308232; 10472143
• 维基百科标题: Lysergic_acid_2,4-dimethylazetidide

理论计算性质

• Acid pKa: 17.018362
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.08612493
• LogD (pH = 7.4): 1.6648331
• Log P: 2.2894838
• 摩尔折射率: 100.9715 cm^3
• 极化性: 39.811836 Å^3
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true