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

• ChemBase编号: 719002
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(C[C@@H]1[C@@H]3[C@H]1CNC3)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C[C@@H]1[C@@H]3[C@H]1CNC3)nc[nH]2)C1CCC1
• InChI: InChI=1S/C21H31N5O/c27-20(14-2-1-3-14)26-7-4-18-19(24-13-23-18)21(26)5-8-25(9-6-21)12-17-15-10-22-11-16(15)17/h13-17,22H,1-12H2,(H,23,24)/t15-,16+,17+
• InChIKey: KPPIPERLWBHRKB-FVQHAEBGSA-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-cyclobutanecarbonyl-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-cyclobutanecarbonyl-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-(cyclobutylcarbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.376669
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -6.968433
• LogD (pH = 7.4): -5.1360984
• Log P: -0.4022487
• 摩尔折射率: 105.0065 cm^3
• 极化性: 40.90439 Å^3
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.28
• LOG S: -3.44
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 3