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

• ChemBase编号: 550328
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: N1(C[C@H]([C@H](NC(=O)C)C1)C(C)C)Cc1ccc(OC2CCCC2)cc1
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)Cc1ccc(cc1)OC1CCCC1
• InChI: InChI=1S/C21H32N2O2/c1-15(2)20-13-23(14-21(20)22-16(3)24)12-17-8-10-19(11-9-17)25-18-6-4-5-7-18/h8-11,15,18,20-21H,4-7,12-14H2,1-3H3,(H,22,24)/t20-,21+/m0/s1
• InChIKey: RGAJDZBIZDTIOW-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-{[4-(cyclopentyloxy)phenyl]methyl}-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-{[4-(cyclopentyloxy)phenyl]methyl}-4-isopropylpyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-1-[4-(cyclopentyloxy)benzyl]-4-isopropyl-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.6444025
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.32452545
• LogD (pH = 7.4): 2.0512106
• Log P: 3.2926493
• 摩尔折射率: 101.0033 cm^3
• 极化性: 39.90736 Å^3
• 极化表面积: 41.57 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: 3.42
• LOG S: -4.63
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6