(2S,4R)-1-benzyl-N,N-diethyl-4-[(1-ethylpiperidin-4-yl)amino]pyrrolidine-2-carboxamide

• ChemBase编号: 764887
• 分子式: C23H38N4O
• 平均质量: 386.57402
• 单一同位素质量: 386.30456186
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)NC1CCN(CC1)CC)Cc1ccccc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1Cc1ccccc1)NC1CCN(CC1)CC)CC
• InChI: InChI=1S/C23H38N4O/c1-4-25-14-12-20(13-15-25)24-21-16-22(23(28)26(5-2)6-3)27(18-21)17-19-10-8-7-9-11-19/h7-11,20-22,24H,4-6,12-18H2,1-3H3/t21-,22+/m1/s1
• InChIKey: INHOVNPLDJKPMG-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-benzyl-N,N-diethyl-4-[(1-ethylpiperidin-4-yl)amino]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-benzyl-N,N-diethyl-4-[(1-ethylpiperidin-4-yl)amino]pyrrolidine-2-carboxamide
• 别名: (4R)-1-benzyl-N,N-diethyl-4-[(1-ethyl-4-piperidinyl)amino]-L-prolinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5098913
• LogD (pH = 7.4): -0.9121785
• Log P: 1.9260201
• 摩尔折射率: 117.0341 cm^3
• 极化性: 45.989155 Å^3
• 极化表面积: 38.82 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: 2.91
• LOG S: -0.74
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 5