(3S,4R)-1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-N,N-dimethyl-4-propylpyrrolidin-3-amine

• ChemBase编号: 724335
• 分子式: C14H25ClN4O2S
• 平均质量: 348.8919
• 单一同位素质量: 348.13867474
• SMILES: S(=O)(=O)(c1c(n(nc1C)C)Cl)N1C[C@H]([C@@H](C1)CCC)N(C)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)S(=O)(=O)c1c(C)nn(c1Cl)C
• InChI: InChI=1S/C14H25ClN4O2S/c1-6-7-11-8-19(9-12(11)17(3)4)22(20,21)13-10(2)16-18(5)14(13)15/h11-12H,6-9H2,1-5H3/t11-,12-/m1/s1
• InChIKey: JRBQBCHUZGXEJP-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-N,N-dimethyl-4-propylpyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-(5-chloro-1,3-dimethylpyrazol-4-ylsulfonyl)-N,N-dimethyl-4-propylpyrrolidin-3-amine
• 别名: (3S*,4R*)-1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-N,N-dimethyl-4-propyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4082984
• LogD (pH = 7.4): 0.365813
• Log P: 1.2402215
• 摩尔折射率: 100.5142 cm^3
• 极化性: 35.30951 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: 2.53
• LOG S: -2.9
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4