[(1-ethyl-1H-imidazol-2-yl)methyl](methyl){spiro[2.3]hexan-1-ylmethyl}amine

• ChemBase编号: 824505
• 分子式: C14H23N3
• 平均质量: 233.35252
• 单一同位素质量: 233.18919775
• SMILES: C12(C(C1)CN(Cc1n(ccn1)CC)C)CCC2
• Canonical SMILES: CCn1ccnc1CN(CC1CC21CCC2)C
• InChI: InChI=1S/C14H23N3/c1-3-17-8-7-15-13(17)11-16(2)10-12-9-14(12)5-4-6-14/h7-8,12H,3-6,9-11H2,1-2H3
• InChIKey: TZEPCHPLYYCMSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-imidazol-2-yl)methyl](methyl){spiro[2.3]hexan-1-ylmethyl}amine
• IUPAC传统名: [(1-ethylimidazol-2-yl)methyl](methyl){spiro[2.3]hexan-1-ylmethyl}amine
• 别名: 1-(1-ethyl-1H-imidazol-2-yl)-N-methyl-N-(spiro[2.3]hex-1-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.32241696
• LogD (pH = 7.4): 1.2958752
• Log P: 1.7983093
• 摩尔折射率: 70.2923 cm^3
• 极化性: 27.391678 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.2
• LOG S: -2.33
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 4