1-{4-[2-(cyclohexylmethyl)morpholin-4-yl]-4-oxobutyl}pyrrolidin-2-one

• ChemBase编号: 551892
• 分子式: C19H32N2O3
• 平均质量: 336.46898
• 单一同位素质量: 336.24129289
• SMILES: N1(C(=O)CCCN2C(=O)CCC2)CC(OCC1)CC1CCCCC1
• Canonical SMILES: O=C(N1CCOC(C1)CC1CCCCC1)CCCN1CCCC1=O
• InChI: InChI=1S/C19H32N2O3/c22-18-8-4-10-20(18)11-5-9-19(23)21-12-13-24-17(15-21)14-16-6-2-1-3-7-16/h16-17H,1-15H2
• InChIKey: WXSPAWQCVDBBLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-(cyclohexylmethyl)morpholin-4-yl]-4-oxobutyl}pyrrolidin-2-one
• IUPAC传统名: 1-{4-[2-(cyclohexylmethyl)morpholin-4-yl]-4-oxobutyl}pyrrolidin-2-one
• 别名: 1-{4-[2-(cyclohexylmethyl)-4-morpholinyl]-4-oxobutyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6102982
• LogD (pH = 7.4): 1.6102984
• Log P: 1.6102984
• 摩尔折射率: 93.4769 cm^3
• 极化性: 36.657654 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 2.76
• LOG S: -1.97
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6