N-[(3S,4R)-1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 688049
• 分子式: C16H25N5O3S2
• 平均质量: 399.5314
• 单一同位素质量: 399.13988169
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1C[C@@H](NS(=O)(=O)C)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C16H25N5O3S2/c1-4-5-12-8-21(10-14(12)19-26(3,22)23)9-13-6-7-15(24-13)25-16-18-17-11-20(16)2/h6-7,11-12,14,19H,4-5,8-10H2,1-3H3/t12-,14-/m1/s1
• InChIKey: LSNWBAKIEWUJLD-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-1-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-4-propylpyrrolidin-3-yl]methanesulfonamide
• 别名: N-[(3S*,4R*)-1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)-4-propylpyrrolidin-3-yl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.584892
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.84942913
• LogD (pH = 7.4): 0.67555964
• Log P: 0.91549844
• 摩尔折射率: 103.6496 cm^3
• 极化性: 40.304306 Å^3
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.71
• LOG S: -2.56
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 7