methyl (2S,4R)-4-(dimethylamino)-1-[2-(1H-indazol-3-yl)acetyl]pyrrolidine-2-carboxylate

• ChemBase编号: 321324
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: N1(C(=O)Cc2n[nH]c3c2cccc3)[C@@H](C[C@H](C1)N(C)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C(=O)Cc1n[nH]c2c1cccc2)N(C)C
• InChI: InChI=1S/C17H22N4O3/c1-20(2)11-8-15(17(23)24-3)21(10-11)16(22)9-14-12-6-4-5-7-13(12)18-19-14/h4-7,11,15H,8-10H2,1-3H3,(H,18,19)/t11-,15+/m1/s1
• InChIKey: FJEZPQZRUPKBGU-ABAIWWIYSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-(dimethylamino)-1-[2-(1H-indazol-3-yl)acetyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-(dimethylamino)-1-[2-(1H-indazol-3-yl)acetyl]pyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-4-(dimethylamino)-1-(1H-indazol-3-ylacetyl)pyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.712397
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8254206
• LogD (pH = 7.4): -0.05216062
• Log P: 0.76299584
• 摩尔折射率: 89.809 cm^3
• 极化性: 35.823776 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.31
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5