1'-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-5-(3-methylbut-2-en-1-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 703832
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)C(=O)N1CCC2(c3c([nH]cn3)CCN2CC=C(C)C)CC1
• Canonical SMILES: CC(=CCN1CCc2c(C31CCN(CC3)C(=O)[C@@H]1[C@@H]3[C@H]1CNC3)nc[nH]2)C
• InChI: InChI=1S/C21H31N5O/c1-14(2)3-7-26-8-4-17-19(24-13-23-17)21(26)5-9-25(10-6-21)20(27)18-15-11-22-12-16(15)18/h3,13,15-16,18,22H,4-12H2,1-2H3,(H,23,24)/t15-,16+,18+
• InChIKey: LQPVNIIEZXSMDP-VQFNDLOPSA-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-(3-methylbut-2-en-1-yl)-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-(3-methylbut-2-en-1-yl)-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-(3-methylbut-2-en-1-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.9595585
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.074296
• LogD (pH = 7.4): -3.4953928
• Log P: -0.067413375
• 摩尔折射率: 107.5817 cm^3
• 极化性: 41.31372 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: 1.03
• LOG S: -2.77
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 3