(2S,4R)-4-amino-1-[(4-ethylpiperazin-1-yl)sulfonyl]-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 746287
• 分子式: C12H25N5O3S
• 平均质量: 319.4236
• 单一同位素质量: 319.16781069
• SMILES: S(=O)(=O)(N1[C@H](C(=O)NC)C[C@H](C1)N)N1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)S(=O)(=O)N1C[C@@H](C[C@H]1C(=O)NC)N
• InChI: InChI=1S/C12H25N5O3S/c1-3-15-4-6-16(7-5-15)21(19,20)17-9-10(13)8-11(17)12(18)14-2/h10-11H,3-9,13H2,1-2H3,(H,14,18)/t10-,11+/m1/s1
• InChIKey: POYSJWGVXIYBAM-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-[(4-ethylpiperazin-1-yl)sulfonyl]-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-(4-ethylpiperazin-1-ylsulfonyl)-N-methylpyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-1-[(4-ethylpiperazin-1-yl)sulfonyl]-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.194959
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -6.9651403
• LogD (pH = 7.4): -4.45979
• Log P: -2.6347811
• 摩尔折射率: 80.2923 cm^3
• 极化性: 32.538002 Å^3
• 极化表面积: 98.98 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -3.43
• LOG S: 0.09
• 极化表面积: 98.98 Å^2
• 可自由旋转的化学键: 2