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

• ChemBase编号: 666158
• 分子式: C14H25N5O3S
• 平均质量: 343.445
• 单一同位素质量: 343.16781069
• SMILES: S(=O)(=O)(N1[C@H](C(=O)N(CC)CC)C[C@@H](C1)N)c1cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)S(=O)(=O)N1C[C@H](C[C@H]1C(=O)N(CC)CC)N
• InChI: InChI=1S/C14H25N5O3S/c1-4-17(5-2)14(20)13-7-11(15)9-19(13)23(21,22)12-8-16-18(6-3)10-12/h8,10-11,13H,4-7,9,15H2,1-3H3/t11-,13-/m0/s1
• InChIKey: KHWUJYNWXAPSKN-AAEUAGOBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.966808
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.9274948
• LogD (pH = 7.4): -2.7044706
• Log P: -0.9935202
• 摩尔折射率: 99.1204 cm^3
• 极化性: 34.67766 Å^3
• 极化表面积: 101.53 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: 5
• 质子供体: 1
• Log P: -0.19
• LOG S: -2.85
• 极化表面积: 101.53 Å^2
• 可自由旋转的化学键: 5