(2S,4R)-1-[4-(benzyloxy)butanoyl]-4-acetamido-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 382486
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NC(=O)C)C(=O)CCCOCc1ccccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)CCCOCc1ccccc1)NC(=O)C
• InChI: InChI=1S/C19H27N3O4/c1-14(23)21-16-11-17(19(25)20-2)22(12-16)18(24)9-6-10-26-13-15-7-4-3-5-8-15/h3-5,7-8,16-17H,6,9-13H2,1-2H3,(H,20,25)(H,21,23)/t16-,17+/m1/s1
• InChIKey: SOXHNPQTDWLIJY-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[4-(benzyloxy)butanoyl]-4-acetamido-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-[4-(benzyloxy)butanoyl]-4-acetamido-N-methylpyrrolidine-2-carboxamide
• 别名: (4R)-4-(acetylamino)-1-[4-(benzyloxy)butanoyl]-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.1713085
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4301731
• LogD (pH = 7.4): -0.43017298
• Log P: -0.43017298
• 摩尔折射率: 97.2887 cm^3
• 极化性: 37.883495 Å^3
• 极化表面积: 87.74 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: 4
• 质子供体: 2
• Log P: -0.21
• LOG S: -2.97
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 8