(3R,4S)-1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]-4-propylpyrrolidin-3-amine

• ChemBase编号: 396423
• 分子式: C13H24N4O2S
• 平均质量: 300.42026
• 单一同位素质量: 300.16199703
• SMILES: S(=O)(=O)(c1c(n(nc1)CC)C)N1C[C@@H]([C@H](C1)CCC)N
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)S(=O)(=O)c1cnn(c1C)CC
• InChI: InChI=1S/C13H24N4O2S/c1-4-6-11-8-16(9-12(11)14)20(18,19)13-7-15-17(5-2)10(13)3/h7,11-12H,4-6,8-9,14H2,1-3H3/t11-,12-/m0/s1
• InChIKey: RQLVBPHIAODSJN-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]-4-propylpyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-(1-ethyl-5-methylpyrazol-4-ylsulfonyl)-4-propylpyrrolidin-3-amine
• 别名: (3R*,4S*)-1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]-4-propylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.446027
• LogD (pH = 7.4): -1.4256232
• Log P: 0.530537
• 摩尔折射率: 90.9458 cm^3
• 极化性: 31.5019 Å^3
• 极化表面积: 81.22 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: 4
• 质子供体: 1
• Log P: 1.68
• LOG S: -1.82
• 极化表面积: 81.22 Å^2
• 可自由旋转的化学键: 4