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

• ChemBase编号: 484216
• 分子式: C15H25N5O3S
• 平均质量: 355.4557
• 单一同位素质量: 355.16781069
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(C(=O)C(N)(C)C)CC2
• Canonical SMILES: O=C(C(N)(C)C)N1CCC2(CC1)c1nc[nH]c1CCN2S(=O)(=O)C
• InChI: InChI=1S/C15H25N5O3S/c1-14(2,16)13(21)19-8-5-15(6-9-19)12-11(17-10-18-12)4-7-20(15)24(3,22)23/h10H,4-9,16H2,1-3H3,(H,17,18)
• InChIKey: JOEPVBZHYXHEBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.337903
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.3355017
• LogD (pH = 7.4): -3.3746953
• Log P: -2.1099863
• 摩尔折射率: 90.532 cm^3
• 极化性: 35.897182 Å^3
• 极化表面积: 112.39 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: 2
• Log P: -0.5
• LOG S: -2.67
• 极化表面积: 112.39 Å^2
• 可自由旋转的化学键: 1