5-methanesulfonyl-1'-[(2R)-pyrrolidine-2-carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 846718
• 分子式: C16H25N5O3S
• 平均质量: 367.4664
• 单一同位素质量: 367.16781069
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(C(=O)[C@@H]1NCCC1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)c1nc[nH]c1CCN2S(=O)(=O)C)[C@H]1CCCN1
• InChI: InChI=1S/C16H25N5O3S/c1-25(23,24)21-8-4-12-14(19-11-18-12)16(21)5-9-20(10-6-16)15(22)13-3-2-7-17-13/h11,13,17H,2-10H2,1H3,(H,18,19)/t13-/m1/s1
• InChIKey: IGLIUCSWJLSXKN-CYBMUJFWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.339125
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.7131214
• LogD (pH = 7.4): -4.4310856
• Log P: -2.0611823
• 摩尔折射率: 93.3857 cm^3
• 极化性: 37.01341 Å^3
• 极化表面积: 98.4 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: -0.74
• LOG S: -2.56
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 1