1-cyclopentyl-4-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]pyrrolidin-2-one

• ChemBase编号: 417015
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: N1(C(=O)C2CN(C(=O)C2)C2CCCC2)CC(C1)Oc1c(cccc1C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)N1CC(C1)Oc1c(C)cccc1C
• InChI: InChI=1S/C21H28N2O3/c1-14-6-5-7-15(2)20(14)26-18-12-22(13-18)21(25)16-10-19(24)23(11-16)17-8-3-4-9-17/h5-7,16-18H,3-4,8-13H2,1-2H3
• InChIKey: PYNWYTWEVAIYPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]pyrrolidin-2-one
• IUPAC传统名: 1-cyclopentyl-4-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]pyrrolidin-2-one
• 别名: 1-cyclopentyl-4-{[3-(2,6-dimethylphenoxy)-1-azetidinyl]carbonyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5769644
• LogD (pH = 7.4): 2.5769646
• Log P: 2.5769646
• 摩尔折射率: 99.6051 cm^3
• 极化性: 38.711685 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.65
• LOG S: -4.06
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4