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

• ChemBase编号: 659145
• 分子式: C17H27N5O2S
• 平均质量: 365.49358
• 单一同位素质量: 365.18854613
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(C[C@@H]1[C@@H]3[C@H]1CNC3)CC2
• Canonical SMILES: CS(=O)(=O)N1CCc2c(C31CCN(CC3)C[C@@H]1[C@@H]3[C@H]1CNC3)nc[nH]2
• InChI: InChI=1S/C17H27N5O2S/c1-25(23,24)22-5-2-15-16(20-11-19-15)17(22)3-6-21(7-4-17)10-14-12-8-18-9-13(12)14/h11-14,18H,2-10H2,1H3,(H,19,20)/t12-,13+,14+
• InChIKey: TZCFZKDJADNFGB-WDNDVIMCSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-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]hexan-6-ylmethyl]-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-ylmethyl]-5-(methylsulfonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.365033
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -8.431777
• LogD (pH = 7.4): -6.3854327
• Log P: -2.1343327
• 摩尔折射率: 96.6073 cm^3
• 极化性: 38.39405 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.56
• LOG S: -1.69
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 2