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

• ChemBase编号: 594886
• 分子式: C14H26N4O3S
• 平均质量: 330.44624
• 单一同位素质量: 330.17256171
• SMILES: S(=O)(=O)(c1cn(nc1)CCC)N1C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: CCCn1ncc(c1)S(=O)(=O)N1C[C@H]([C@H](C1)CO)CN(C)C
• InChI: InChI=1S/C14H26N4O3S/c1-4-5-17-10-14(6-15-17)22(20,21)18-8-12(7-16(2)3)13(9-18)11-19/h6,10,12-13,19H,4-5,7-9,11H2,1-3H3/t12-,13-/m1/s1
• InChIKey: XQUIWIOZQKPPTM-CHWSQXEVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.4156685
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.9048574
• LogD (pH = 7.4): -2.421314
• Log P: -0.611935
• 摩尔折射率: 98.0561 cm^3
• 极化性: 34.063538 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.1
• LOG S: -0.69
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 6