1'-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-5-methanesulfonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 599605
• 分子式: C17H25N5O3S
• 平均质量: 379.4771
• 单一同位素质量: 379.16781069
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(C(=O)[C@@H]1[C@@H]3[C@H]1CNC3)CC2
• Canonical SMILES: O=C([C@@H]1[C@@H]2[C@H]1CNC2)N1CCC2(CC1)c1nc[nH]c1CCN2S(=O)(=O)C
• InChI: InChI=1S/C17H25N5O3S/c1-26(24,25)22-5-2-13-15(20-10-19-13)17(22)3-6-21(7-4-17)16(23)14-11-8-18-9-12(11)14/h10-12,14,18H,2-9H2,1H3,(H,19,20)/t11-,12+,14+
• InChIKey: AYHAIDICAXTFNH-IMRBUKKESA-N

名称和登记号

名称

• IUPAC标准名: 1'-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-5-methanesulfonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-5-methanesulfonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-[(1R*,5S*,6r)-3-azabicyclo[3.1.0]hex-6-ylcarbonyl]-5-(methylsulfonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -6.3910923
• LogD (pH = 7.4): -5.7897882
• Log P: -2.8888745
• 摩尔折射率: 96.3357 cm^3
• 极化性: 38.12964 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
• Acid pKa: 12.355619

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.96
• LOG S: -2.46
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 1