6-[(2E)-3-(1H-imidazol-4-yl)prop-2-enoyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 823970
• 分子式: C26H32N4O2
• 平均质量: 432.55788
• 单一同位素质量: 432.25252628
• SMILES: C12(C(C1)C(=O)NCC1(c3ccccc3)CCCC1)CCN(C(=O)/C=C/c1nc[nH]c1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)/C=C/c1c[nH]cn1)NCC1(CCCC1)c1ccccc1
• InChI: InChI=1S/C26H32N4O2/c31-23(9-8-21-17-27-19-29-21)30-14-12-25(13-15-30)16-22(25)24(32)28-18-26(10-4-5-11-26)20-6-2-1-3-7-20/h1-3,6-9,17,19,22H,4-5,10-16,18H2,(H,27,29)(H,28,32)/b9-8+
• InChIKey: CXQKTCXPUBPLQF-CMDGGOBGSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2E)-3-(1H-imidazol-4-yl)prop-2-enoyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[(2E)-3-(1H-imidazol-4-yl)prop-2-enoyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[(2E)-3-(1H-imidazol-4-yl)-2-propenoyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.642407
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1201057
• LogD (pH = 7.4): 2.667121
• Log P: 2.6863906
• 摩尔折射率: 125.1426 cm^3
• 极化性: 48.10726 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 2.28
• LOG S: -5.75
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6