(2S,4S)-N-ethyl-1-(furan-3-ylmethyl)-4-[2-(pyridin-3-yl)acetamido]pyrrolidine-2-carboxamide

• ChemBase编号: 549599
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)Cc1cnccc1)Cc1cocc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cocc1)NC(=O)Cc1cccnc1
• InChI: InChI=1S/C19H24N4O3/c1-2-21-19(25)17-9-16(12-23(17)11-15-5-7-26-13-15)22-18(24)8-14-4-3-6-20-10-14/h3-7,10,13,16-17H,2,8-9,11-12H2,1H3,(H,21,25)(H,22,24)/t16-,17-/m0/s1
• InChIKey: GYUXAGZWMJOVPZ-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-1-(furan-3-ylmethyl)-4-[2-(pyridin-3-yl)acetamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-1-(furan-3-ylmethyl)-4-[2-(pyridin-3-yl)acetamido]pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-1-(3-furylmethyl)-4-[(pyridin-3-ylacetyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.5904875
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8413816
• LogD (pH = 7.4): 0.07056258
• Log P: 0.10510116
• 摩尔折射率: 96.9367 cm^3
• 极化性: 37.530983 Å^3
• 极化表面积: 87.47 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: 5
• 质子供体: 2
• Log P: -0.88
• LOG S: -1.06
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 7