N-[(3S,4R)-1-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 427768
• 分子式: C18H31N3O3S
• 平均质量: 369.52204
• 单一同位素质量: 369.20861287
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)Cc1cc(no1)C1CCCCC1)CCC)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)Cc1onc(c1)C1CCCCC1
• InChI: InChI=1S/C18H31N3O3S/c1-3-7-15-11-21(13-18(15)20-25(2,22)23)12-16-10-17(19-24-16)14-8-5-4-6-9-14/h10,14-15,18,20H,3-9,11-13H2,1-2H3/t15-,18-/m1/s1
• InChIKey: SSHGHHWSAAXXJD-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-1-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3S*,4R*)-1-[(3-cyclohexyl-5-isoxazolyl)methyl]-4-propyl-3-pyrrolidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.584885
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.51169384
• LogD (pH = 7.4): 2.0372205
• Log P: 2.2776258
• 摩尔折射率: 98.8935 cm^3
• 极化性: 39.253696 Å^3
• 极化表面积: 75.44 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: 2.68
• LOG S: -3.17
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6