(1S,4S)-1-azido-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro(1,2,2,4-2H4)naphthalene

• ChemBase编号: 161013
• 分子式: C16H13Cl2N3
• 平均质量: 318.20052
• 单一同位素质量: 317.04865279
• SMILES: [C@H]1(c2c([C@@H](CC1)c1ccc(c(c1)Cl)Cl)cccc2)N=[N+]=[N-]
• Canonical SMILES: [N-]=[N+]=N[C@H]1CC[C@H](c2c1cccc2)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C16H13Cl2N3/c17-14-7-5-10(9-15(14)18)11-6-8-16(20-21-19)13-4-2-1-3-12(11)13/h1-5,7,9,11,16H,6,8H2/t11?,16-/m0/s1
• InChIKey: BZXFWGVELNPVDR-NBFOKTCDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-1-azido-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro(1,2,2,4-^2H₄)naphthalene
• IUPAC传统名: (1S,4S)-1-azido-4-(3,4-dichlorophenyl)(1,2,2,4-^2H₄)-3H-naphthalene
• 别名: cis-(1S,4S)-1-Azido-4-(3,4-dichlorophenyl)-1,2,3,4-tertahydro-naphthalene-d4

登记号

• PubChem SID: 162255148
• PubChem CID: 46780529

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.5299
• LogD (pH = 7.4): 5.5299
• Log P: 5.6439457
• 摩尔折射率: 85.6014 cm^3
• 极化性: 32.577297 Å^3
• 极化表面积: 29.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane
• 外观: Light Yellow Oil