N-[(3R,4S)-1-[(6-methylpyridin-2-yl)methyl]-4-propylpyrrolidin-3-yl]-2-(2-oxopyrrolidin-1-yl)acetamide

• ChemBase编号: 843463
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C[C@H](NC(=O)CN2C(=O)CCC2)[C@H](C1)CCC)Cc1nc(ccc1)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CN1CCCC1=O)Cc1cccc(n1)C
• InChI: InChI=1S/C20H30N4O2/c1-3-6-16-11-23(12-17-8-4-7-15(2)21-17)13-18(16)22-19(25)14-24-10-5-9-20(24)26/h4,7-8,16,18H,3,5-6,9-14H2,1-2H3,(H,22,25)/t16-,18-/m0/s1
• InChIKey: PIOSLTAYNXYNTE-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-[(6-methylpyridin-2-yl)methyl]-4-propylpyrrolidin-3-yl]-2-(2-oxopyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[(3R,4S)-1-[(6-methylpyridin-2-yl)methyl]-4-propylpyrrolidin-3-yl]-2-(2-oxopyrrolidin-1-yl)acetamide
• 别名: N-{(3R*,4S*)-1-[(6-methyl-2-pyridinyl)methyl]-4-propyl-3-pyrrolidinyl}-2-(2-oxo-1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.323324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3572451
• LogD (pH = 7.4): 0.26236948
• Log P: 0.59373355
• 摩尔折射率: 100.6872 cm^3
• 极化性: 39.46163 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.69
• LOG S: -1.1
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7