(3R,5S,7s)-1-isocyanoadamantane

• ChemBase编号: 136401
• 分子式: C11H15N
• 平均质量: 161.2435
• 单一同位素质量: 161.12044949
• SMILES: [C-]#[N+][C@@]12C[C@H]3C[C@@H](C1)C[C@H](C2)C3
• Canonical SMILES: [C-]#[N+][C@]12C[C@@H]3C[C@@H](C2)C[C@@H](C1)C3
• InChI: InChI=1S/C11H15N/c1-12-11-5-8-2-9(6-11)4-10(3-8)7-11/h8-10H,2-7H2/t8-,9+,10-,11-
• InChIKey: RPRJRJNIFAYHRF-BIBSGERRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S,7s)-1-isocyanoadamantane
• IUPAC传统名: (3R,5S,7s)-1-isocyanoadamantane
• 别名: 1-Adamantyl isocyanide

登记号

• CAS号: 22110-53-8
• MDL号: MFCD02258889
• PubChem SID: 162230671
• PubChem CID: 140885

理论计算性质

• Acid pKa: 16.121885
• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 0.13299741
• LogD (pH = 7.4): 0.13299741
• Log P: 0.13299741
• 摩尔折射率: 57.1284 cm^3
• 极化性: 19.141056 Å^3
• 极化表面积: 4.36 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C11H15N

详细说明

Sigma Aldrich - CBR00517

Other Notes
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