(2S,4S)-4-{2-[4-(dimethylamino)phenyl]acetamido}-N,N-diethyl-1-methylpyrrolidine-2-carboxamide

• ChemBase编号: 689137
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: [C@@H]1(N(C[C@H](C1)NC(=O)Cc1ccc(N(C)C)cc1)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C)NC(=O)Cc1ccc(cc1)N(C)C)CC
• InChI: InChI=1S/C20H32N4O2/c1-6-24(7-2)20(26)18-13-16(14-23(18)5)21-19(25)12-15-8-10-17(11-9-15)22(3)4/h8-11,16,18H,6-7,12-14H2,1-5H3,(H,21,25)/t16-,18-/m0/s1
• InChIKey: IPBPRWPOILJTOQ-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-{2-[4-(dimethylamino)phenyl]acetamido}-N,N-diethyl-1-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-{2-[4-(dimethylamino)phenyl]acetamido}-N,N-diethyl-1-methylpyrrolidine-2-carboxamide
• 别名: (4S)-4-({[4-(dimethylamino)phenyl]acetyl}amino)-N,N-diethyl-1-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.867464
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.57570523
• LogD (pH = 7.4): 0.9583088
• Log P: 1.1465828
• 摩尔折射率: 106.0415 cm^3
• 极化性: 40.461224 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.53
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 7