[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl](methyl){spiro[2.3]hexan-1-ylmethyl}amine

• ChemBase编号: 380549
• 分子式: C17H22FN3
• 平均质量: 287.3750832
• 单一同位素质量: 287.17977594
• SMILES: n1c([nH]c2c1cc(cc2)F)CCN(CC1C2(C1)CCC2)C
• Canonical SMILES: CN(CC1CC21CCC2)CCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C17H22FN3/c1-21(11-12-10-17(12)6-2-7-17)8-5-16-19-14-4-3-13(18)9-15(14)20-16/h3-4,9,12H,2,5-8,10-11H2,1H3,(H,19,20)
• InChIKey: IGLXRTCFVJAZDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl](methyl){spiro[2.3]hexan-1-ylmethyl}amine
• IUPAC传统名: [2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl](methyl){spiro[2.3]hexan-1-ylmethyl}amine
• 别名: 2-(5-fluoro-1H-benzimidazol-2-yl)-N-methyl-N-(spiro[2.3]hex-1-ylmethyl)ethanamine

理论计算性质

JChem

• Acid pKa: 12.511135
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.61183053
• LogD (pH = 7.4): 1.0261822
• Log P: 3.002268
• 摩尔折射率: 81.5185 cm^3
• 极化性: 32.70138 Å^3
• 极化表面积: 31.92 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: 2
• 质子供体: 1
• Log P: 3.38
• LOG S: -4.13
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 5