(1S,3R)-3-(3-methoxypropanamido)-N-[2-(4-methylphenyl)ethyl]cyclopentane-1-carboxamide

• ChemBase编号: 430382
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: C(=O)([C@@H]1C[C@H](NC(=O)CCOC)CC1)NCCc1ccc(cc1)C
• Canonical SMILES: COCCC(=O)N[C@@H]1CC[C@@H](C1)C(=O)NCCc1ccc(cc1)C
• InChI: InChI=1S/C19H28N2O3/c1-14-3-5-15(6-4-14)9-11-20-19(23)16-7-8-17(13-16)21-18(22)10-12-24-2/h3-6,16-17H,7-13H2,1-2H3,(H,20,23)(H,21,22)/t16-,17+/m0/s1
• InChIKey: GJLUPRCNFHSFEG-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-(3-methoxypropanamido)-N-[2-(4-methylphenyl)ethyl]cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-(3-methoxypropanamido)-N-[2-(4-methylphenyl)ethyl]cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-[(3-methoxypropanoyl)amino]-N-[2-(4-methylphenyl)ethyl]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.420374
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7770143
• LogD (pH = 7.4): 1.7770145
• Log P: 1.7770145
• 摩尔折射率: 94.2962 cm^3
• 极化性: 36.57215 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.01
• LOG S: -2.49
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 8