(2S,4R)-4-amino-1-[(5-methoxy-1H-indazol-3-yl)methyl]-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 661641
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)N)Cc1n[nH]c2c1cc(cc2)OC
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1n[nH]c2c1cc(OC)cc2)N
• InChI: InChI=1S/C15H21N5O2/c1-17-15(21)14-5-9(16)7-20(14)8-13-11-6-10(22-2)3-4-12(11)18-19-13/h3-4,6,9,14H,5,7-8,16H2,1-2H3,(H,17,21)(H,18,19)/t9-,14+/m1/s1
• InChIKey: OQROUSNMPWVTPL-OTYXRUKQSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-[(5-methoxy-1H-indazol-3-yl)methyl]-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-[(5-methoxy-1H-indazol-3-yl)methyl]-N-methylpyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-1-[(5-methoxy-1H-indazol-3-yl)methyl]-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.078638
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.5704277
• LogD (pH = 7.4): -2.5175788
• Log P: -0.58060384
• 摩尔折射率: 83.622 cm^3
• 极化性: 33.574802 Å^3
• 极化表面积: 96.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.76
• LOG S: -2.07
• 极化表面积: 96.27 Å^2
• 可自由旋转的化学键: 4