(3R,4S)-1-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase编号: 764994
• 分子式: C14H26N4O2S
• 平均质量: 314.44684
• 单一同位素质量: 314.17764709
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)C(C)C)N(C)C)c1cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)S(=O)(=O)N1C[C@@H]([C@H](C1)C(C)C)N(C)C
• InChI: InChI=1S/C14H26N4O2S/c1-6-17-8-12(7-15-17)21(19,20)18-9-13(11(2)3)14(10-18)16(4)5/h7-8,11,13-14H,6,9-10H2,1-5H3/t13-,14+/m1/s1
• InChIKey: YDYVKLVYKAGAHU-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-(1-ethylpyrazol-4-ylsulfonyl)-4-isopropyl-N,N-dimethylpyrrolidin-3-amine
• 别名: (3R*,4S*)-1-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-4-isopropyl-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7096044
• LogD (pH = 7.4): 0.06316649
• Log P: 0.98905444
• 摩尔折射率: 95.813 cm^3
• 极化性: 33.41309 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 1.76
• LOG S: -1.99
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4