(2S,4R)-4-amino-1-(1-benzylpiperidin-4-yl)-N,N-diethylpyrrolidine-2-carboxamide

• ChemBase编号: 584114
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)N)C1CCN(CC1)Cc1ccccc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C1CCN(CC1)Cc1ccccc1)N)CC
• InChI: InChI=1S/C21H34N4O/c1-3-24(4-2)21(26)20-14-18(22)16-25(20)19-10-12-23(13-11-19)15-17-8-6-5-7-9-17/h5-9,18-20H,3-4,10-16,22H2,1-2H3/t18-,20+/m1/s1
• InChIKey: VRZJVYSVLBQGPO-QUCCMNQESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-(1-benzylpiperidin-4-yl)-N,N-diethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-(1-benzylpiperidin-4-yl)-N,N-diethylpyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-1-(1-benzylpiperidin-4-yl)-N,N-diethylpyrrolidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.108425
• LogD (pH = 7.4): -2.503748
• Log P: 1.1366318
• 摩尔折射率: 107.5109 cm^3
• 极化性: 42.298836 Å^3
• 极化表面积: 52.81 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: 4
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.55
• 极化表面积: 52.81 Å^2
• 可自由旋转的化学键: 6