5-methanesulfonyl-1'-(3-methyloxetane-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 835671
• 分子式: C16H24N4O4S
• 平均质量: 368.45116
• 单一同位素质量: 368.15182627
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(C(=O)C1(COC1)C)CC2
• Canonical SMILES: O=C(C1(C)COC1)N1CCC2(CC1)c1nc[nH]c1CCN2S(=O)(=O)C
• InChI: InChI=1S/C16H24N4O4S/c1-15(9-24-10-15)14(21)19-7-4-16(5-8-19)13-12(17-11-18-13)3-6-20(16)25(2,22)23/h11H,3-10H2,1-2H3,(H,17,18)
• InChIKey: DFNLSMKXSBQEDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methanesulfonyl-1'-(3-methyloxetane-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-methanesulfonyl-1'-(3-methyloxetane-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-[(3-methyloxetan-3-yl)carbonyl]-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.232656
• LogD (pH = 7.4): -1.7992998
• Log P: -1.787689
• 摩尔折射率: 91.7068 cm^3
• 极化性: 36.219852 Å^3
• 极化表面积: 95.6 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: -0.53
• LOG S: -2.74
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 1