(4aR)-4a-chloro-2-methyl-decahydroisoquinoline; 2,4,6-trinitrophenol

• ChemBase编号: 83455
• 分子式: C16H21ClN4O7
• 平均质量: 416.81354
• 单一同位素质量: 416.10987671
• SMILES: [N+](=O)(c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-])[O-].N1(CC[C@]2(C(C1)CCCC2)Cl)C
• Canonical SMILES: [O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])O.CN1CC[C@]2(C(C1)CCCC2)Cl
• InChI: InChI=1S/C10H18ClN.C6H3N3O7/c1-12-7-6-10(11)5-3-2-4-9(10)8-12;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h9H,2-8H2,1H3;1-2,10H/t9?,10-;/m1./s1
• InChIKey: ZBZMDGDVEJZBGA-FJYJDOHQSA-N

名称和登记号

名称

• IUPAC标准名: (4aR)-4a-chloro-2-methyl-decahydroisoquinoline; 2,4,6-trinitrophenol
• IUPAC传统名: (4aR)-4a-chloro-2-methyl-octahydroisoquinoline; trinitrophenol
• 别名: 4a-chloro-2-methyldecahydroisoquinoline picrate

登记号

• MDL号: MFCD00101627
• PubChem SID: 162070573
• PubChem CID: 71299469

理论计算性质

• Acid pKa: 1.3459297
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.265402
• LogD (pH = 7.4): -0.26708618
• Log P: 1.4896331
• 摩尔折射率: 50.013 cm^3
• 极化性: 17.085136 Å^3
• 极化表面积: 157.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true