N-[2-(cyclohex-1-en-1-yl)ethyl]-4-[(3S)-3-acetamidopyrrolidin-1-yl]pyridine-2-carboxamide

• ChemBase编号: 657627
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: N1(c2cc(C(=O)NCCC3=CCCCC3)ncc2)C[C@@H](NC(=O)C)CC1
• Canonical SMILES: CC(=O)N[C@H]1CCN(C1)c1ccnc(c1)C(=O)NCCC1=CCCCC1
• InChI: InChI=1S/C20H28N4O2/c1-15(25)23-17-9-12-24(14-17)18-8-11-21-19(13-18)20(26)22-10-7-16-5-3-2-4-6-16/h5,8,11,13,17H,2-4,6-7,9-10,12,14H2,1H3,(H,22,26)(H,23,25)/t17-/m0/s1
• InChIKey: NLJLIPCDTFFDOV-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-4-[(3S)-3-acetamidopyrrolidin-1-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-4-[(3S)-3-acetamidopyrrolidin-1-yl]pyridine-2-carboxamide
• 别名: 4-[(3S)-3-(acetylamino)-1-pyrrolidinyl]-N-[2-(1-cyclohexen-1-yl)ethyl]-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.469624
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3057207
• LogD (pH = 7.4): 1.3683017
• Log P: 1.3691673
• 摩尔折射率: 103.166 cm^3
• 极化性: 38.699745 Å^3
• 极化表面积: 74.33 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: 2
• Log P: 0.59
• LOG S: -2.3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6