N-[(3R,4S)-1-[(4-methoxypyridin-2-yl)methyl]-4-propylpyrrolidin-3-yl]cyclopropanesulfonamide

• ChemBase编号: 719689
• 分子式: C17H27N3O3S
• 平均质量: 353.47958
• 单一同位素质量: 353.17731274
• SMILES: S(=O)(=O)(N[C@@H]1[C@H](CN(C1)Cc1nccc(c1)OC)CCC)C1CC1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NS(=O)(=O)C1CC1)Cc1nccc(c1)OC
• InChI: InChI=1S/C17H27N3O3S/c1-3-4-13-10-20(11-14-9-15(23-2)7-8-18-14)12-17(13)19-24(21,22)16-5-6-16/h7-9,13,16-17,19H,3-6,10-12H2,1-2H3/t13-,17-/m0/s1
• InChIKey: UPZNQORVHAEBOV-GUYCJALGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-[(4-methoxypyridin-2-yl)methyl]-4-propylpyrrolidin-3-yl]cyclopropanesulfonamide
• IUPAC传统名: N-[(3R,4S)-1-[(4-methoxypyridin-2-yl)methyl]-4-propylpyrrolidin-3-yl]cyclopropanesulfonamide
• 别名: N-{(3R*,4S*)-1-[(4-methoxy-2-pyridinyl)methyl]-4-propyl-3-pyrrolidinyl}cyclopropanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.595029
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.15063724
• LogD (pH = 7.4): 1.1664468
• Log P: 1.2242781
• 摩尔折射率: 93.0232 cm^3
• 极化性: 37.594475 Å^3
• 极化表面积: 71.53 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: 5
• 质子供体: 1
• Log P: 1.44
• LOG S: -2.0
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7