N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-3-(pyrazin-2-yl)propanamide

• ChemBase编号: 462311
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: N1(C(=O)CC(C1)NC(=O)CCc1nccnc1)CC1CCCCC1
• Canonical SMILES: O=C(NC1CC(=O)N(C1)CC1CCCCC1)CCc1cnccn1
• InChI: InChI=1S/C18H26N4O2/c23-17(7-6-15-11-19-8-9-20-15)21-16-10-18(24)22(13-16)12-14-4-2-1-3-5-14/h8-9,11,14,16H,1-7,10,12-13H2,(H,21,23)
• InChIKey: CTBZSIPBUKRONS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-3-(pyrazin-2-yl)propanamide
• IUPAC传统名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-3-(pyrazin-2-yl)propanamide
• 别名: N-[1-(cyclohexylmethyl)-5-oxo-3-pyrrolidinyl]-3-(2-pyrazinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.228923
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.26879373
• LogD (pH = 7.4): 0.26879823
• Log P: 0.2687983
• 摩尔折射率: 89.7937 cm^3
• 极化性: 35.289597 Å^3
• 极化表面积: 75.19 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: 1.88
• LOG S: -2.63
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6