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

• ChemBase编号: 830232
• 分子式: C18H30N4O2S
• 平均质量: 366.5214
• 单一同位素质量: 366.20894722
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(CC2)CC1CCCCC1
• Canonical SMILES: CS(=O)(=O)N1CCc2c(C31CCN(CC3)CC1CCCCC1)nc[nH]2
• InChI: InChI=1S/C18H30N4O2S/c1-25(23,24)22-10-7-16-17(20-14-19-16)18(22)8-11-21(12-9-18)13-15-5-3-2-4-6-15/h14-15H,2-13H2,1H3,(H,19,20)
• InChIKey: KKWOMGPMHXZEHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.337982
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6818235
• LogD (pH = 7.4): -0.81494594
• Log P: 0.7000023
• 摩尔折射率: 99.4389 cm^3
• 极化性: 39.422935 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: 2.27
• LOG S: -2.8
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2