(3S,4R)-N,N-dimethyl-4-propyl-1-{[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonyl}pyrrolidin-3-amine

• ChemBase编号: 708024
• 分子式: C16H24N4O3S
• 平均质量: 352.45176
• 单一同位素质量: 352.15691165
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)CCC)N(C)C)c1oc(c2[nH]ncc2)cc1
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)S(=O)(=O)c1ccc(o1)c1[nH]ncc1
• InChI: InChI=1S/C16H24N4O3S/c1-4-5-12-10-20(11-14(12)19(2)3)24(21,22)16-7-6-15(23-16)13-8-9-17-18-13/h6-9,12,14H,4-5,10-11H2,1-3H3,(H,17,18)/t12-,14-/m1/s1
• InChIKey: MSAFWCZZGTZZRJ-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N,N-dimethyl-4-propyl-1-{[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonyl}pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-N,N-dimethyl-4-propyl-1-[5-(2H-pyrazol-3-yl)furan-2-ylsulfonyl]pyrrolidin-3-amine
• 别名: (3S*,4R*)-N,N-dimethyl-4-propyl-1-{[5-(1H-pyrazol-5-yl)-2-furyl]sulfonyl}-3-pyrrolidinamine

理论计算性质

JChem

• Acid pKa: 10.114884
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2655743
• LogD (pH = 7.4): 0.5077456
• Log P: 1.2855611
• 摩尔折射率: 92.5587 cm^3
• 极化性: 37.62066 Å^3
• 极化表面积: 82.44 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: 1
• Log P: 2.01
• LOG S: -2.48
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 5