(2S,4R)-4-amino-N-methyl-1-[(1-propyl-1H-pyrazol-5-yl)sulfonyl]pyrrolidine-2-carboxamide

• ChemBase编号: 329987
• 分子式: C12H21N5O3S
• 平均质量: 315.39184
• 单一同位素质量: 315.13651056
• SMILES: S(=O)(=O)(N1[C@H](C(=O)NC)C[C@H](C1)N)c1n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1S(=O)(=O)N1C[C@@H](C[C@H]1C(=O)NC)N
• InChI: InChI=1S/C12H21N5O3S/c1-3-6-16-11(4-5-15-16)21(19,20)17-8-9(13)7-10(17)12(18)14-2/h4-5,9-10H,3,6-8,13H2,1-2H3,(H,14,18)/t9-,10+/m1/s1
• InChIKey: RBTSPLASHPJUNK-ZJUUUORDSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-methyl-1-[(1-propyl-1H-pyrazol-5-yl)sulfonyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-methyl-1-(2-propylpyrazol-3-ylsulfonyl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-N-methyl-1-[(1-propyl-1H-pyrazol-5-yl)sulfonyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.828964
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.2529693
• LogD (pH = 7.4): -3.0299304
• Log P: -1.3189988
• 摩尔折射率: 88.5038 cm^3
• 极化性: 31.02446 Å^3
• 极化表面积: 110.32 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: 2
• Log P: -1.62
• LOG S: -1.43
• 极化表面积: 110.32 Å^2
• 可自由旋转的化学键: 4