(2S,4R)-4-amino-1-(3-cyclobutaneamido-4-methylbenzoyl)-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 824549
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: N1(C(=O)c2cc(NC(=O)C3CCC3)c(cc2)C)[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)c1ccc(c(c1)NC(=O)C1CCC1)C)N
• InChI: InChI=1S/C19H26N4O3/c1-11-6-7-13(8-15(11)22-17(24)12-4-3-5-12)19(26)23-10-14(20)9-16(23)18(25)21-2/h6-8,12,14,16H,3-5,9-10,20H2,1-2H3,(H,21,25)(H,22,24)/t14-,16+/m1/s1
• InChIKey: PGLJVYJIMNGAIL-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-(3-cyclobutaneamido-4-methylbenzoyl)-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-(3-cyclobutaneamido-4-methylbenzoyl)-N-methylpyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-1-{3-[(cyclobutylcarbonyl)amino]-4-methylbenzoyl}-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.772343
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.4350147
• LogD (pH = 7.4): -1.2329516
• Log P: 0.504626
• 摩尔折射率: 99.8994 cm^3
• 极化性: 37.679905 Å^3
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.14
• LOG S: -2.15
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 4