N-[(1-phenylcyclopentyl)methyl]-6-(pyrazine-2-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 593961
• 分子式: C25H30N4O2
• 平均质量: 418.5313
• 单一同位素质量: 418.23687622
• SMILES: C12(C(C1)C(=O)NCC1(c3ccccc3)CCCC1)CCN(C(=O)c1nccnc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1cnccn1)NCC1(CCCC1)c1ccccc1
• InChI: InChI=1S/C25H30N4O2/c30-22(28-18-25(8-4-5-9-25)19-6-2-1-3-7-19)20-16-24(20)10-14-29(15-11-24)23(31)21-17-26-12-13-27-21/h1-3,6-7,12-13,17,20H,4-5,8-11,14-16,18H2,(H,28,30)
• InChIKey: KFZNZVDFKBBJAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-phenylcyclopentyl)methyl]-6-(pyrazine-2-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-[(1-phenylcyclopentyl)methyl]-6-(pyrazine-2-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-[(1-phenylcyclopentyl)methyl]-6-(2-pyrazinylcarbonyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.338618
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0164466
• LogD (pH = 7.4): 2.0164475
• Log P: 2.0164475
• 摩尔折射率: 118.2034 cm^3
• 极化性: 45.774338 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.28
• LOG S: -5.1
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5