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

• ChemBase编号: 520264
• 分子式: C18H30N4O3S
• 平均质量: 382.5208
• 单一同位素质量: 382.20386184
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(C(=O)C(CCCC)C)CC2
• Canonical SMILES: CCCCC(C(=O)N1CCC2(CC1)c1nc[nH]c1CCN2S(=O)(=O)C)C
• InChI: InChI=1S/C18H30N4O3S/c1-4-5-6-14(2)17(23)21-11-8-18(9-12-21)16-15(19-13-20-16)7-10-22(18)26(3,24)25/h13-14H,4-12H2,1-3H3,(H,19,20)
• InChIKey: WVIPXQMQZXMXPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.337816
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.05512635
• LogD (pH = 7.4): 0.3782306
• Log P: 0.3898415
• 摩尔折射率: 100.9695 cm^3
• 极化性: 39.864094 Å^3
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.71
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 4