N-[(3R,4S)-1-(5-cyanopyridin-2-yl)-4-cyclopropylpyrrolidin-3-yl]-4-acetamidobutanamide

• ChemBase编号: 438938
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: N1(C[C@@H]([C@H](C1)NC(=O)CCCNC(=O)C)C1CC1)c1ncc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(nc1)N1C[C@@H]([C@H](C1)C1CC1)NC(=O)CCCNC(=O)C
• InChI: InChI=1S/C19H25N5O2/c1-13(25)21-8-2-3-19(26)23-17-12-24(11-16(17)15-5-6-15)18-7-4-14(9-20)10-22-18/h4,7,10,15-17H,2-3,5-6,8,11-12H2,1H3,(H,21,25)(H,23,26)/t16-,17+/m1/s1
• InChIKey: GERMGFKFFBOAJV-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(5-cyanopyridin-2-yl)-4-cyclopropylpyrrolidin-3-yl]-4-acetamidobutanamide
• IUPAC传统名: N-[(3R,4S)-1-(5-cyanopyridin-2-yl)-4-cyclopropylpyrrolidin-3-yl]-4-acetamidobutanamide
• 别名: 4-(acetylamino)-N-[(3R*,4S*)-1-(5-cyano-2-pyridinyl)-4-cyclopropyl-3-pyrrolidinyl]butanamide

理论计算性质

JChem

• Acid pKa: 14.439347
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4513652
• LogD (pH = 7.4): 0.4518061
• Log P: 0.45181173
• 摩尔折射率: 98.3467 cm^3
• 极化性: 37.324417 Å^3
• 极化表面积: 98.12 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: 0.84
• LOG S: -2.77
• 极化表面积: 98.12 Å^2
• 可自由旋转的化学键: 7