1'-[(2S)-1-methanesulfonylpyrrolidine-2-carbonyl]-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 431324
• 分子式: C17H27N5O3S
• 平均质量: 381.49298
• 单一同位素质量: 381.18346075
• SMILES: S(=O)(=O)(N1[C@H](C(=O)N2CCC3(c4c([nH]cn4)CCN3C)CC2)CCC1)C
• Canonical SMILES: O=C([C@@H]1CCCN1S(=O)(=O)C)N1CCC2(CC1)N(C)CCc1c2nc[nH]1
• InChI: InChI=1S/C17H27N5O3S/c1-20-9-5-13-15(19-12-18-13)17(20)6-10-21(11-7-17)16(23)14-4-3-8-22(14)26(2,24)25/h12,14H,3-11H2,1-2H3,(H,18,19)/t14-/m0/s1
• InChIKey: VNCZUJDGCMBCMO-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[(2S)-1-methanesulfonylpyrrolidine-2-carbonyl]-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-[(2S)-1-methanesulfonylpyrrolidine-2-carbonyl]-5-methyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-methyl-1'-[1-(methylsulfonyl)-L-prolyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955619
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4353392
• LogD (pH = 7.4): -2.0293183
• Log P: -1.6781343
• 摩尔折射率: 98.6804 cm^3
• 极化性: 38.77055 Å^3
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.48
• LOG S: -2.88
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 1