2-(cyclohex-1-en-1-yl)-N-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}acetamide

• ChemBase编号: 552047
• 分子式: C16H28N2O
• 平均质量: 264.40632
• 单一同位素质量: 264.22016353
• SMILES: N1(CC(CNC(=O)CC2=CCCCC2)CC1)C(C)C
• Canonical SMILES: O=C(CC1=CCCCC1)NCC1CCN(C1)C(C)C
• InChI: InChI=1S/C16H28N2O/c1-13(2)18-9-8-15(12-18)11-17-16(19)10-14-6-4-3-5-7-14/h6,13,15H,3-5,7-12H2,1-2H3,(H,17,19)
• InChIKey: YZKUYRJIYHOXQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclohex-1-en-1-yl)-N-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(cyclohex-1-en-1-yl)-N-[(1-isopropylpyrrolidin-3-yl)methyl]acetamide
• 别名: 2-cyclohex-1-en-1-yl-N-[(1-isopropylpyrrolidin-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.26933
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.4577348
• LogD (pH = 7.4): -0.24144442
• Log P: 1.9476899
• 摩尔折射率: 80.7266 cm^3
• 极化性: 31.242338 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 2.73
• LOG S: -3.46
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5