(2S,4R)-4-amino-1-{3-[(3-ethylphenyl)carbamoyl]propanoyl}-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 694017
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)N)C(=O)CCC(=O)Nc1cc(ccc1)CC
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)CCC(=O)Nc1cccc(c1)CC)N
• InChI: InChI=1S/C18H26N4O3/c1-3-12-5-4-6-14(9-12)21-16(23)7-8-17(24)22-11-13(19)10-15(22)18(25)20-2/h4-6,9,13,15H,3,7-8,10-11,19H2,1-2H3,(H,20,25)(H,21,23)/t13-,15+/m1/s1
• InChIKey: OFGOGXYDBIAEPV-HIFRSBDPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 3
• LogD (pH = 5.5): -3.047603
• LogD (pH = 7.4): -1.845813
• Log P: -0.10789039
• 摩尔折射率: 96.1373 cm^3
• 极化性: 36.778378 Å^3
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.15092
• 质子受体: 4

Provided by Chembridge

• 质子供体: 3
• Log P: 0.08
• LOG S: -3.1
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4