N-[(3R,4S)-1-acetyl-4-(propan-2-yl)pyrrolidin-3-yl]-2-{methyl[(4-methylphenyl)methyl]amino}acetamide

• ChemBase编号: 513350
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(C[C@@H]([C@H](C1)NC(=O)CN(Cc1ccc(cc1)C)C)C(C)C)C(=O)C
• Canonical SMILES: CN(Cc1ccc(cc1)C)CC(=O)N[C@H]1CN(C[C@@H]1C(C)C)C(=O)C
• InChI: InChI=1S/C20H31N3O2/c1-14(2)18-11-23(16(4)24)12-19(18)21-20(25)13-22(5)10-17-8-6-15(3)7-9-17/h6-9,14,18-19H,10-13H2,1-5H3,(H,21,25)/t18-,19+/m1/s1
• InChIKey: MQQPKSAUKWYWRV-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-acetyl-4-(propan-2-yl)pyrrolidin-3-yl]-2-{methyl[(4-methylphenyl)methyl]amino}acetamide
• IUPAC传统名: N-[(3R,4S)-1-acetyl-4-isopropylpyrrolidin-3-yl]-2-{methyl[(4-methylphenyl)methyl]amino}acetamide
• 别名: N~1~-[(3R*,4S*)-1-acetyl-4-isopropyl-3-pyrrolidinyl]-N~2~-methyl-N~2~-(4-methylbenzyl)glycinamide

理论计算性质

JChem

• Acid pKa: 15.682021
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.14886226
• LogD (pH = 7.4): 1.4359772
• Log P: 1.7274327
• 摩尔折射率: 100.8683 cm^3
• 极化性: 39.2448 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.94
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6