2-(2-oxopiperidin-1-yl)-N-[(3R,4S)-4-propyl-1-(pyridin-4-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 328542
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1(C[C@H](NC(=O)CN2C(=O)CCCC2)[C@H](C1)CCC)c1ccncc1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CN1CCCCC1=O)c1ccncc1
• InChI: InChI=1S/C19H28N4O2/c1-2-5-15-12-23(16-7-9-20-10-8-16)13-17(15)21-18(24)14-22-11-4-3-6-19(22)25/h7-10,15,17H,2-6,11-14H2,1H3,(H,21,24)/t15-,17-/m0/s1
• InChIKey: PMFRBXWWFNMFPH-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-oxopiperidin-1-yl)-N-[(3R,4S)-4-propyl-1-(pyridin-4-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-(2-oxopiperidin-1-yl)-N-[(3R,4S)-4-propyl-1-(pyridin-4-yl)pyrrolidin-3-yl]acetamide
• 别名: 2-(2-oxo-1-piperidinyl)-N-[(3R*,4S*)-4-propyl-1-(4-pyridinyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.270921
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.009144195
• LogD (pH = 7.4): 0.15582524
• Log P: 0.9921073
• 摩尔折射率: 97.1048 cm^3
• 极化性: 37.313667 Å^3
• 极化表面积: 65.54 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: 2.08
• LOG S: -3.49
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6