(3S,4R)-1-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 706474
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)c1ccc(cc1)OC)N(C)C)c1cn(nc1)CC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)S(=O)(=O)c1cnn(c1)CC
• InChI: InChI=1S/C18H26N4O3S/c1-5-21-11-16(10-19-21)26(23,24)22-12-17(18(13-22)20(2)3)14-6-8-15(25-4)9-7-14/h6-11,17-18H,5,12-13H2,1-4H3/t17-,18+/m0/s1
• InChIKey: MILJXDKMBBCSLB-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.92670894
• LogD (pH = 7.4): 0.77224237
• Log P: 1.2335994
• 摩尔折射率: 113.2216 cm^3
• 极化性: 39.996178 Å^3
• 极化表面积: 67.67 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: 0
• Log P: 2.12
• LOG S: -2.76
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5