3-(dimethylamino)-1-{5-methanesulfonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propan-1-one

• ChemBase编号: 425930
• 分子式: C16H27N5O3S
• 平均质量: 369.48228
• 单一同位素质量: 369.18346075
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(C(=O)CCN(C)C)CC2
• Canonical SMILES: CN(CCC(=O)N1CCC2(CC1)c1nc[nH]c1CCN2S(=O)(=O)C)C
• InChI: InChI=1S/C16H27N5O3S/c1-19(2)8-5-14(22)20-10-6-16(7-11-20)15-13(17-12-18-15)4-9-21(16)25(3,23)24/h12H,4-11H2,1-3H3,(H,17,18)
• InChIKey: HUTKOCCEWFZPQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethylamino)-1-{5-methanesulfonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propan-1-one
• IUPAC传统名: 3-(dimethylamino)-1-{5-methanesulfonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propan-1-one
• 别名: N,N-dimethyl-3-[5-(methylsulfonyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]-3-oxopropan-1-amine

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: -0.3
• LOG S: -2.95
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5

JChem

• LogD (pH = 5.5): -5.770836
• LogD (pH = 7.4): -3.8171587
• Log P: -2.0588753
• 摩尔折射率: 96.0935 cm^3
• 极化性: 37.728096 Å^3
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.338097
• 质子受体: 5
• 质子供体: 1