[(3R,4R)-1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 334829
• 分子式: C13H23ClN4O3S
• 平均质量: 350.86472
• 单一同位素质量: 350.1179393
• SMILES: S(=O)(=O)(c1c(n(nc1C)C)Cl)N1C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)S(=O)(=O)c1c(C)nn(c1Cl)C
• InChI: InChI=1S/C13H23ClN4O3S/c1-9-12(13(14)17(4)15-9)22(20,21)18-6-10(5-16(2)3)11(7-18)8-19/h10-11,19H,5-8H2,1-4H3/t10-,11-/m1/s1
• InChIKey: CARTZFBTYQHCGH-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(5-chloro-1,3-dimethylpyrazol-4-ylsulfonyl)-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-[(dimethylamino)methyl]-3-pyrrolidinyl}methanol

理论计算性质

JChem

• LogD (pH = 7.4): -2.850219
• Log P: -1.0408398
• 摩尔折射率: 98.1809 cm^3
• 极化性: 34.148056 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.4156685
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.333778

Provided by Chembridge

• Log P: 0.15
• LOG S: -0.88
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1