(2S,4R)-4-amino-N,N-diethyl-1-[(trimethyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidine-2-carboxamide

• ChemBase编号: 795276
• 分子式: C15H27N5O3S
• 平均质量: 357.47158
• 单一同位素质量: 357.18346075
• SMILES: S(=O)(=O)(c1c(nn(c1C)C)C)N1[C@H](C(=O)N(CC)CC)C[C@H](C1)N
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1c(C)nn(c1C)C)N)CC
• InChI: InChI=1S/C15H27N5O3S/c1-6-19(7-2)15(21)13-8-12(16)9-20(13)24(22,23)14-10(3)17-18(5)11(14)4/h12-13H,6-9,16H2,1-5H3/t12-,13+/m1/s1
• InChIKey: JXSYHYJRAOXAHV-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.966797
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.9535012
• LogD (pH = 7.4): -2.7303486
• Log P: -1.0193967
• 摩尔折射率: 104.113 cm^3
• 极化性: 36.356907 Å^3
• 极化表面积: 101.53 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: 1
• Log P: 0.2
• LOG S: -3.29
• 极化表面积: 101.53 Å^2
• 可自由旋转的化学键: 4