(2S,4R)-1-[(4-acetyl-1-methyl-1H-pyrrol-2-yl)methyl]-4-amino-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 742228
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)N)Cc1n(cc(c1)C(=O)C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1cc(cn1C)C(=O)C)N
• InChI: InChI=1S/C15H24N4O2/c1-4-17-15(21)14-6-12(16)8-19(14)9-13-5-11(10(2)20)7-18(13)3/h5,7,12,14H,4,6,8-9,16H2,1-3H3,(H,17,21)/t12-,14+/m1/s1
• InChIKey: JNBVBWLAXKUUSL-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(4-acetyl-1-methyl-1H-pyrrol-2-yl)methyl]-4-amino-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-4-amino-N-ethylpyrrolidine-2-carboxamide
• 别名: (4R)-1-[(4-acetyl-1-methyl-1H-pyrrol-2-yl)methyl]-4-amino-N-ethyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.387845
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.6423295
• LogD (pH = 7.4): -2.441952
• Log P: -0.68944955
• 摩尔折射率: 82.3503 cm^3
• 极化性: 31.80289 Å^3
• 极化表面积: 80.36 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: 4
• 质子供体: 2
• Log P: -1.31
• LOG S: -1.52
• 极化表面积: 80.36 Å^2
• 可自由旋转的化学键: 5