1-tert-butyl-N-(cyclohex-1-en-1-ylmethyl)-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 448995
• 分子式: C16H26N2O2
• 平均质量: 278.38984
• 单一同位素质量: 278.19942808
• SMILES: N1(C(=O)CC(C1)C(=O)NCC1=CCCCC1)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)NCC1=CCCCC1
• InChI: InChI=1S/C16H26N2O2/c1-16(2,3)18-11-13(9-14(18)19)15(20)17-10-12-7-5-4-6-8-12/h7,13H,4-6,8-11H2,1-3H3,(H,17,20)
• InChIKey: FRVQIZJXOXVATO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-N-(cyclohex-1-en-1-ylmethyl)-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-tert-butyl-N-(cyclohex-1-en-1-ylmethyl)-5-oxopyrrolidine-3-carboxamide
• 别名: 1-tert-butyl-N-(1-cyclohexen-1-ylmethyl)-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.844567
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2800692
• LogD (pH = 7.4): 1.2800694
• Log P: 1.2800694
• 摩尔折射率: 80.283 cm^3
• 极化性: 30.916952 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 1.88
• LOG S: -2.84
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4