(2S,4S)-N-ethyl-1-(1H-imidazol-4-ylmethyl)-4-[2-(morpholin-4-yl)acetamido]pyrrolidine-2-carboxamide

• ChemBase编号: 860415
• 分子式: C17H28N6O3
• 平均质量: 364.44262
• 单一同位素质量: 364.22228879
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CN1CCOCC1)Cc1nc[nH]c1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1c[nH]cn1)NC(=O)CN1CCOCC1
• InChI: InChI=1S/C17H28N6O3/c1-2-19-17(25)15-7-13(9-23(15)10-14-8-18-12-20-14)21-16(24)11-22-3-5-26-6-4-22/h8,12-13,15H,2-7,9-11H2,1H3,(H,18,20)(H,19,25)(H,21,24)/t13-,15-/m0/s1
• InChIKey: YBYCQYDEDNQDAC-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-1-(1H-imidazol-4-ylmethyl)-4-[2-(morpholin-4-yl)acetamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-1-(1H-imidazol-4-ylmethyl)-4-[2-(morpholin-4-yl)acetamido]pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-1-(1H-imidazol-4-ylmethyl)-4-[(morpholin-4-ylacetyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.9043045
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.0209858
• LogD (pH = 7.4): -2.0532916
• Log P: -2.015812
• 摩尔折射率: 96.7944 cm^3
• 极化性: 37.677876 Å^3
• 极化表面积: 102.59 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: 6
• 质子供体: 3
• Log P: -2.26
• LOG S: -1.24
• 极化表面积: 102.59 Å^2
• 可自由旋转的化学键: 7