(2S,4S)-4-amino-1-[3-methyl-4-(morpholin-4-yl)benzoyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 343526
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: N1(C(=O)c2cc(c(N3CCOCC3)cc2)C)[C@H](C(=O)NC(C)C)C[C@@H](C1)N
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)c1ccc(c(c1)C)N1CCOCC1
• InChI: InChI=1S/C20H30N4O3/c1-13(2)22-19(25)18-11-16(21)12-24(18)20(26)15-4-5-17(14(3)10-15)23-6-8-27-9-7-23/h4-5,10,13,16,18H,6-9,11-12,21H2,1-3H3,(H,22,25)/t16-,18-/m0/s1
• InChIKey: WMLRJWFHNMNOMY-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-[3-methyl-4-(morpholin-4-yl)benzoyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-isopropyl-1-[3-methyl-4-(morpholin-4-yl)benzoyl]pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N-isopropyl-1-(3-methyl-4-morpholin-4-ylbenzoyl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.199664
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2341657
• LogD (pH = 7.4): -1.0321009
• Log P: 0.7054771
• 摩尔折射率: 105.7067 cm^3
• 极化性: 40.145676 Å^3

Provided by Chembridge

• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: -0.96
• LOG S: -2.42