(1s,4s)-1,7,7-trimethylbicyclo[2.2.1]heptane

• ChemBase编号: 4074
• 分子式: C10H18
• 平均质量: 138.24992
• 单一同位素质量: 138.14085058
• SMILES: CC1(C)[C@H]2CC[C@]1(C)CC2
• Canonical SMILES: CC1(C)[C@@H]2CC[C@@]1(C)CC2
• InChI: InChI=1S/C10H18/c1-9(2)8-4-6-10(9,3)7-5-8/h8H,4-7H2,1-3H3/t8-,10+
• InChIKey: BEWYHVAWEKZDPP-WAAGHKOSSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-1,7,7-trimethylbicyclo[2.2.1]heptane
• IUPAC传统名: camphane
• 别名: OR7980; 1β,4β-bornane; (1s,4s)-1,7,7-trimethylbicyclo[2.2.1]heptane; Bornylane; CAE; Bornane; 1,7,7-Trimethylbicyclo(2.2.1)heptane; 1beta,4beta-bornane; 2,5-Diketocamphane; Camphane

登记号

• CAS号: 464-15-3
• PubChem SID: 160967508; 46507247
• PubChem CID: 92108

理论计算性质

JChem

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 3.220269
• LogD (pH = 7.4): 3.220269
• Log P: 3.220269
• 摩尔折射率: 43.7988 cm^3
• 极化性: 17.72628 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 4.55
• LOG S: -4.5
• 溶解度: 4.37e-03 g/l

详细说明

DrugBank - DB04501

Drug information: experimental