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

• ChemBase编号: 706251
• 分子式: C12H19ClN4O2S
• 平均质量: 318.82286
• 单一同位素质量: 318.09172455
• SMILES: S(=O)(=O)(c1c(n(nc1C)C)Cl)N1C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)S(=O)(=O)c1c(C)nn(c1Cl)C
• InChI: InChI=1S/C12H19ClN4O2S/c1-7-11(12(13)16(2)15-7)20(18,19)17-5-9(8-3-4-8)10(14)6-17/h8-10H,3-6,14H2,1-2H3/t9-,10+/m1/s1
• InChIKey: OCCHKFBRJKXWEJ-ZJUUUORDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1722403
• LogD (pH = 7.4): -2.1453667
• Log P: -0.19668224
• 摩尔折射率: 88.5903 cm^3
• 极化性: 30.939945 Å^3
• 极化表面积: 81.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.1
• LOG S: -1.46
• 极化表面积: 81.22 Å^2
• 可自由旋转的化学键: 2