(2S,4R)-4-(3-cyanobenzamido)-N,N-diethyl-1-propanoylpyrrolidine-2-carboxamide

• ChemBase编号: 738763
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2cc(C#N)ccc2)C1)C(=O)CC
• Canonical SMILES: CCC(=O)N1C[C@@H](C[C@H]1C(=O)N(CC)CC)NC(=O)c1cccc(c1)C#N
• InChI: InChI=1S/C20H26N4O3/c1-4-18(25)24-13-16(11-17(24)20(27)23(5-2)6-3)22-19(26)15-9-7-8-14(10-15)12-21/h7-10,16-17H,4-6,11,13H2,1-3H3,(H,22,26)/t16-,17+/m1/s1
• InChIKey: ZWVCCPLPSPIVFX-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(3-cyanobenzamido)-N,N-diethyl-1-propanoylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(3-cyanobenzamido)-N,N-diethyl-1-propanoylpyrrolidine-2-carboxamide
• 别名: (4R)-4-[(3-cyanobenzoyl)amino]-N,N-diethyl-1-propionyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.527553
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.84189975
• LogD (pH = 7.4): 0.84189993
• Log P: 0.84189993
• 摩尔折射率: 102.1812 cm^3
• 极化性: 38.8039 Å^3
• 极化表面积: 93.51 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: 0.59
• LOG S: -2.67
• 极化表面积: 93.51 Å^2
• 可自由旋转的化学键: 6