(2S,4S)-N,1-diethyl-4-[4-(morpholin-4-yl)benzamido]pyrrolidine-2-carboxamide

• ChemBase编号: 665804
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2ccc(N3CCOCC3)cc2)C1)CC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1CC)NC(=O)c1ccc(cc1)N1CCOCC1
• InChI: InChI=1S/C20H30N4O3/c1-3-21-20(26)18-13-16(14-23(18)4-2)22-19(25)15-5-7-17(8-6-15)24-9-11-27-12-10-24/h5-8,16,18H,3-4,9-14H2,1-2H3,(H,21,26)(H,22,25)/t16-,18-/m0/s1
• InChIKey: SEUATNKHLVJIAB-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N,1-diethyl-4-[4-(morpholin-4-yl)benzamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N,1-diethyl-4-[4-(morpholin-4-yl)benzamido]pyrrolidine-2-carboxamide
• 别名: (4S)-N,1-diethyl-4-[(4-morpholin-4-ylbenzoyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.272616
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.789954
• LogD (pH = 7.4): 0.57727134
• Log P: 0.7242409
• 摩尔折射率: 106.1679 cm^3
• 极化性: 40.221592 Å^3
• 极化表面积: 73.91 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: 2
• Log P: -0.06
• LOG S: -3.19
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6