1'-(cyclopropylmethyl)-5-methanesulfonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 785826
• 分子式: C15H24N4O2S
• 平均质量: 324.44166
• 单一同位素质量: 324.16199703
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(CC2)CC1CC1
• Canonical SMILES: CS(=O)(=O)N1CCc2c(C31CCN(CC3)CC1CC1)nc[nH]2
• InChI: InChI=1S/C15H24N4O2S/c1-22(20,21)19-7-4-13-14(17-11-16-13)15(19)5-8-18(9-6-15)10-12-2-3-12/h11-12H,2-10H2,1H3,(H,16,17)
• InChIKey: VDMOHCDBMONCGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(cyclopropylmethyl)-5-methanesulfonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-(cyclopropylmethyl)-5-methanesulfonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-(cyclopropylmethyl)-5-(methylsulfonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.337859
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5365314
• LogD (pH = 7.4): -1.5509647
• Log P: -0.6337037
• 摩尔折射率: 85.6359 cm^3
• 极化性: 33.913914 Å^3
• 极化表面积: 69.3 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: 4
• 质子供体: 1
• Log P: 0.58
• LOG S: -1.05
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2