(2S,4S)-4-cyclopropaneamido-1-methyl-N-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 596492
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: N1([C@H](C(=O)NCc2ccc(cc2)C)C[C@H](NC(=O)C2CC2)C1)C
• Canonical SMILES: CN1C[C@H](C[C@H]1C(=O)NCc1ccc(cc1)C)NC(=O)C1CC1
• InChI: InChI=1S/C18H25N3O2/c1-12-3-5-13(6-4-12)10-19-18(23)16-9-15(11-21(16)2)20-17(22)14-7-8-14/h3-6,14-16H,7-11H2,1-2H3,(H,19,23)(H,20,22)/t15-,16-/m0/s1
• InChIKey: CNWJLAGJGUJWQN-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-cyclopropaneamido-1-methyl-N-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-cyclopropaneamido-1-methyl-N-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-[(cyclopropylcarbonyl)amino]-1-methyl-N-(4-methylbenzyl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.242582
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.055620458
• LogD (pH = 7.4): 1.2047997
• Log P: 1.2845979
• 摩尔折射率: 89.5501 cm^3
• 极化性: 34.832443 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 0.43
• LOG S: -1.87
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5