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

• ChemBase编号: 588793
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)N)Cc1n[nH]c2c1cc(cc2)OC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1n[nH]c2c1cc(OC)cc2)N
• InChI: InChI=1S/C16H23N5O2/c1-3-18-16(22)15-6-10(17)8-21(15)9-14-12-7-11(23-2)4-5-13(12)19-20-14/h4-5,7,10,15H,3,6,8-9,17H2,1-2H3,(H,18,22)(H,19,20)/t10-,15+/m1/s1
• InChIKey: HICWXNQTOIHPHB-BMIGLBTASA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: -0.23
• LOG S: -2.63
• 极化表面积: 96.27 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 3

JChem

• 摩尔折射率: 88.3706 cm^3
• 极化性: 35.41698 Å^3
• 极化表面积: 96.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.078603
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.2151194
• LogD (pH = 7.4): -2.1608214
• Log P: -0.22379586