3-{[(2S,4S)-4-amino-1-methylpyrrolidin-2-yl]formamido}-N-(2,5-dimethylphenyl)propanamide

• ChemBase编号: 774182
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: N1([C@H](C(=O)NCCC(=O)Nc2c(ccc(c2)C)C)C[C@@H](C1)N)C
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NCCC(=O)Nc1cc(C)ccc1C)C
• InChI: InChI=1S/C17H26N4O2/c1-11-4-5-12(2)14(8-11)20-16(22)6-7-19-17(23)15-9-13(18)10-21(15)3/h4-5,8,13,15H,6-7,9-10,18H2,1-3H3,(H,19,23)(H,20,22)/t13-,15-/m0/s1
• InChIKey: PVURWTOJOGAZQR-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2S,4S)-4-amino-1-methylpyrrolidin-2-yl]formamido}-N-(2,5-dimethylphenyl)propanamide
• IUPAC传统名: 3-{[(2S,4S)-4-amino-1-methylpyrrolidin-2-yl]formamido}-N-(2,5-dimethylphenyl)propanamide
• 别名: (2S,4S)-4-amino-N-{3-[(2,5-dimethylphenyl)amino]-3-oxopropyl}-1-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.284434
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.6163568
• LogD (pH = 7.4): -1.324818
• Log P: 0.6242013
• 摩尔折射率: 92.197 cm^3
• 极化性: 35.161175 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.24
• LOG S: -3.04
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 5