N-(cyclohexylmethyl)-2-[(3S,4R)-3-cyclopropyl-4-acetamidopyrrolidin-1-yl]acetamide

• ChemBase编号: 696411
• 分子式: C18H31N3O2
• 平均质量: 321.45764
• 单一同位素质量: 321.24162725
• SMILES: N1(C[C@@H]([C@@H](NC(=O)C)C1)C1CC1)CC(=O)NCC1CCCCC1
• Canonical SMILES: O=C(CN1C[C@@H]([C@H](C1)NC(=O)C)C1CC1)NCC1CCCCC1
• InChI: InChI=1S/C18H31N3O2/c1-13(22)20-17-11-21(10-16(17)15-7-8-15)12-18(23)19-9-14-5-3-2-4-6-14/h14-17H,2-12H2,1H3,(H,19,23)(H,20,22)/t16-,17+/m1/s1
• InChIKey: TYQHJPPIKWBKBO-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohexylmethyl)-2-[(3S,4R)-3-cyclopropyl-4-acetamidopyrrolidin-1-yl]acetamide
• IUPAC传统名: N-(cyclohexylmethyl)-2-[(3S,4R)-3-cyclopropyl-4-acetamidopyrrolidin-1-yl]acetamide
• 别名: 2-[(3R*,4S*)-3-(acetylamino)-4-cyclopropyl-1-pyrrolidinyl]-N-(cyclohexylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.449853
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.95118743
• LogD (pH = 7.4): 0.6293464
• Log P: 0.91641957
• 摩尔折射率: 90.2606 cm^3
• 极化性: 35.6418 Å^3
• 极化表面积: 61.44 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: 2.16
• LOG S: -3.39
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6