(2S,4R)-4-[2-(5-amino-3-methyl-1H-pyrazol-1-yl)acetamido]-N-ethyl-1-(oxan-4-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 449357
• 分子式: C18H30N6O3
• 平均质量: 378.4692
• 单一同位素质量: 378.23793885
• SMILES: n1(c(cc(n1)C)N)CC(=O)N[C@@H]1C[C@H](N(C1)C1CCOCC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C1CCOCC1)NC(=O)Cn1nc(cc1N)C
• InChI: InChI=1S/C18H30N6O3/c1-3-20-18(26)15-9-13(10-23(15)14-4-6-27-7-5-14)21-17(25)11-24-16(19)8-12(2)22-24/h8,13-15H,3-7,9-11,19H2,1-2H3,(H,20,26)(H,21,25)/t13-,15+/m1/s1
• InChIKey: YYQPLLVYRJZRGJ-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-[2-(5-amino-3-methyl-1H-pyrazol-1-yl)acetamido]-N-ethyl-1-(oxan-4-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-[2-(5-amino-3-methylpyrazol-1-yl)acetamido]-N-ethyl-1-(oxan-4-yl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-{[(5-amino-3-methyl-1H-pyrazol-1-yl)acetyl]amino}-N-ethyl-1-(tetrahydro-2H-pyran-4-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.832622
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.035615
• LogD (pH = 7.4): -2.336864
• Log P: -1.9209286
• 摩尔折射率: 112.6687 cm^3
• 极化性: 39.051098 Å^3
• 极化表面积: 114.51 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: 5
• 质子供体: 3
• Log P: 0.08
• LOG S: -3.34
• 极化表面积: 114.51 Å^2
• 可自由旋转的化学键: 6