N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]-1-methyl-1H-pyrrole-2-carboxamide

• ChemBase编号: 746943
• 分子式: C14H23N3O3S
• 平均质量: 313.41572
• 单一同位素质量: 313.14601261
• SMILES: S(=O)(=O)(N1C[C@H](NC(=O)c2n(ccc2)C)[C@H](C1)CCC)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)c1cccn1C)S(=O)(=O)C
• InChI: InChI=1S/C14H23N3O3S/c1-4-6-11-9-17(21(3,19)20)10-12(11)15-14(18)13-7-5-8-16(13)2/h5,7-8,11-12H,4,6,9-10H2,1-3H3,(H,15,18)/t11-,12-/m0/s1
• InChIKey: APPRBCDQOAZEQD-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]-1-methyl-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]-1-methylpyrrole-2-carboxamide
• 别名: 1-methyl-N-[(3R*,4S*)-1-(methylsulfonyl)-4-propyl-3-pyrrolidinyl]-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.836555
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.32836378
• LogD (pH = 7.4): 0.3283639
• Log P: 0.3283639
• 摩尔折射率: 81.6424 cm^3
• 极化性: 31.999853 Å^3
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.09
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 4