methyl (2S,4R)-4-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamido}-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidine-2-carboxylate

• ChemBase编号: 579123
• 分子式: C24H32N4O3
• 平均质量: 424.53588
• 单一同位素质量: 424.2474409
• SMILES: n1(nc(cc1C)C)Cc1cc(C(=O)N[C@@H]2C[C@H](N(C2)C/C(=C/C)/C)C(=O)OC)ccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C/C(=C/C)/C)NC(=O)c1cccc(c1)Cn1nc(cc1C)C
• InChI: InChI=1S/C24H32N4O3/c1-6-16(2)13-27-15-21(12-22(27)24(30)31-5)25-23(29)20-9-7-8-19(11-20)14-28-18(4)10-17(3)26-28/h6-11,21-22H,12-15H2,1-5H3,(H,25,29)/b16-6+/t21-,22+/m1/s1
• InChIKey: YFFPKPOEUCVMFW-OJEMIXIOSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamido}-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-{3-[(3,5-dimethylpyrazol-1-yl)methyl]benzamido}-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidine-2-carboxylate
• 别名: methyl (4R)-4-({3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}amino)-1-[(2E)-2-methyl-2-buten-1-yl]-L-prolinate

理论计算性质

JChem

• Acid pKa: 14.997343
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1008294
• LogD (pH = 7.4): 2.6791253
• Log P: 2.694753
• 摩尔折射率: 133.5932 cm^3
• 极化性: 46.425175 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.1
• LOG S: -5.71
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7