4-(1H-imidazol-1-yl)-N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]butanamide

• ChemBase编号: 380515
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: N1(C[C@@H]([C@H](C1)CCC)NC(=O)CCCn1cncc1)C1CCOCC1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CCCn1cncc1)C1CCOCC1
• InChI: InChI=1S/C19H32N4O2/c1-2-4-16-13-23(17-6-11-25-12-7-17)14-18(16)21-19(24)5-3-9-22-10-8-20-15-22/h8,10,15-18H,2-7,9,11-14H2,1H3,(H,21,24)/t16-,18-/m0/s1
• InChIKey: WJBXVOSSJAYQGB-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-yl)-N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]butanamide
• IUPAC传统名: 4-(imidazol-1-yl)-N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]butanamide
• 别名: 4-(1H-imidazol-1-yl)-N-[(3R*,4S*)-4-propyl-1-(tetrahydro-2H-pyran-4-yl)-3-pyrrolidinyl]butanamide

理论计算性质

JChem

• Acid pKa: 15.73407
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.119267
• LogD (pH = 7.4): -1.3597742
• Log P: 0.79533595
• 摩尔折射率: 98.847 cm^3
• 极化性: 38.57897 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.01
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8