2-{5-methanesulfonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethan-1-amine

• ChemBase编号: 821670
• 分子式: C13H23N5O2S
• 平均质量: 313.41902
• 单一同位素质量: 313.157246
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(CC2)CCN
• Canonical SMILES: NCCN1CCC2(CC1)c1nc[nH]c1CCN2S(=O)(=O)C
• InChI: InChI=1S/C13H23N5O2S/c1-21(19,20)18-6-2-11-12(16-10-15-11)13(18)3-7-17(8-4-13)9-5-14/h10H,2-9,14H2,1H3,(H,15,16)
• InChIKey: VXERIUZRNRTDHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-methanesulfonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethan-1-amine
• IUPAC传统名: 2-{5-methanesulfonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethanamine
• 别名: 2-[5-(methylsulfonyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]ethanamine

理论计算性质

JChem

• Acid pKa: 12.338297
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.7973604
• LogD (pH = 7.4): -4.1714244
• Log P: -2.2112648
• 摩尔折射率: 81.6437 cm^3
• 极化性: 32.49322 Å^3
• 极化表面积: 95.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.0
• LOG S: -0.93
• 极化表面积: 95.32 Å^2
• 可自由旋转的化学键: 2