N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-2-(1-methyl-1H-pyrrol-3-yl)acetamide

• ChemBase编号: 762576
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: N1(C(=O)CC(C1)NC(=O)Cc1cn(cc1)C)CC1CCCCC1
• Canonical SMILES: O=C(Cc1ccn(c1)C)NC1CC(=O)N(C1)CC1CCCCC1
• InChI: InChI=1S/C18H27N3O2/c1-20-8-7-15(11-20)9-17(22)19-16-10-18(23)21(13-16)12-14-5-3-2-4-6-14/h7-8,11,14,16H,2-6,9-10,12-13H2,1H3,(H,19,22)
• InChIKey: ZRCKIIKRGGWFRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-2-(1-methyl-1H-pyrrol-3-yl)acetamide
• IUPAC传统名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-2-(1-methylpyrrol-3-yl)acetamide
• 别名: N-[1-(cyclohexylmethyl)-5-oxo-3-pyrrolidinyl]-2-(1-methyl-1H-pyrrol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.749168
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6892186
• LogD (pH = 7.4): 1.6892186
• Log P: 1.6892186
• 摩尔折射率: 89.5858 cm^3
• 极化性: 34.697247 Å^3
• 极化表面积: 54.34 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: 3
• 质子供体: 1
• Log P: 2.98
• LOG S: -3.47
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 5