(2S,4R)-1-(cyclobutylmethyl)-N-(propan-2-yl)-4-[2-(pyridin-4-yl)acetamido]pyrrolidine-2-carboxamide

• ChemBase编号: 449297
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)NC(=O)Cc1ccncc1)CC1CCC1
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1CC1CCC1)NC(=O)Cc1ccncc1)C
• InChI: InChI=1S/C20H30N4O2/c1-14(2)22-20(26)18-11-17(13-24(18)12-16-4-3-5-16)23-19(25)10-15-6-8-21-9-7-15/h6-9,14,16-18H,3-5,10-13H2,1-2H3,(H,22,26)(H,23,25)/t17-,18+/m1/s1
• InChIKey: RKRVYFOUZTZVHB-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-(cyclobutylmethyl)-N-(propan-2-yl)-4-[2-(pyridin-4-yl)acetamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-(cyclobutylmethyl)-N-isopropyl-4-[2-(pyridin-4-yl)acetamido]pyrrolidine-2-carboxamide
• 别名: (4R)-1-(cyclobutylmethyl)-N-isopropyl-4-[(pyridin-4-ylacetyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.095089
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5352061
• LogD (pH = 7.4): 0.3084786
• Log P: 0.8821035
• 摩尔折射率: 100.7725 cm^3
• 极化性: 39.537384 Å^3
• 极化表面积: 74.33 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: 4
• 质子供体: 2
• Log P: 0.19
• LOG S: -1.99
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7