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

• ChemBase编号: 840179
• 分子式: C18H32N4O2S
• 平均质量: 368.53728
• 单一同位素质量: 368.22459728
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(Cc2n(cnc2)C2CCCCC2)C1)CCC)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)Cc1cncn1C1CCCCC1
• InChI: InChI=1S/C18H32N4O2S/c1-3-7-15-11-21(13-18(15)20-25(2,23)24)12-17-10-19-14-22(17)16-8-5-4-6-9-16/h10,14-16,18,20H,3-9,11-13H2,1-2H3/t15-,18-/m1/s1
• InChIKey: QKJYQCGGFUFMOS-CRAIPNDOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.585415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.145551
• LogD (pH = 7.4): 1.2916514
• Log P: 1.5726846
• 摩尔折射率: 100.5235 cm^3
• 极化性: 40.06862 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 1.93
• LOG S: -2.53
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6