N-[(3S,4R)-4-(4-methylphenyl)-1-[4-(1H-pyrazol-1-yl)butanoyl]pyrrolidin-3-yl]acetamide

• ChemBase编号: 639771
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C)C(=O)CCCn1nccc1
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)C(=O)CCCn1cccn1
• InChI: InChI=1S/C20H26N4O2/c1-15-6-8-17(9-7-15)18-13-23(14-19(18)22-16(2)25)20(26)5-3-11-24-12-4-10-21-24/h4,6-10,12,18-19H,3,5,11,13-14H2,1-2H3,(H,22,25)/t18-,19+/m0/s1
• InChIKey: SENZUFGTVJRCFF-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(4-methylphenyl)-1-[4-(1H-pyrazol-1-yl)butanoyl]pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-(4-methylphenyl)-1-[4-(pyrazol-1-yl)butanoyl]pyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-4-(4-methylphenyl)-1-[4-(1H-pyrazol-1-yl)butanoyl]-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.5076885
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1416498
• LogD (pH = 7.4): 1.1417845
• Log P: 1.1417862
• 摩尔折射率: 111.6288 cm^3
• 极化性: 38.59911 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.28
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6