{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}({[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine

• ChemBase编号: 409860
• 分子式: C26H36N4O
• 平均质量: 420.59024
• 单一同位素质量: 420.28891179
• SMILES: c1(nc2n(c1CNCCC1=CC[C@@H]3C([C@H]1C3)(C)C)cccc2C)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CNCCC1=CC[C@H]3C[C@@H]1C3(C)C)cccc2C)N1CCCCC1
• InChI: InChI=1S/C26H36N4O/c1-18-8-7-15-30-22(23(28-24(18)30)25(31)29-13-5-4-6-14-29)17-27-12-11-19-9-10-20-16-21(19)26(20,2)3/h7-9,15,20-21,27H,4-6,10-14,16-17H2,1-3H3/t20-,21-/m0/s1
• InChIKey: KOFOSJZXRZMNOG-SFTDATJTSA-N

名称和登记号

名称

• IUPAC标准名: {2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}({[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• IUPAC传统名: {2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}({[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• 别名: 2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]-N-{[8-methyl-2-(1-piperidinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6318719
• LogD (pH = 7.4): 2.1787844
• Log P: 3.6136582
• 摩尔折射率: 127.7356 cm^3
• 极化性: 48.300137 Å^3
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.56
• LOG S: -5.93
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 6