N-[(3S,4R)-1-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 845705
• 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)C(C)C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)C)Cc1cncn1C1CCCCC1)C
• InChI: InChI=1S/C18H32N4O2S/c1-14(2)17-11-21(12-18(17)20-25(3,23)24)10-16-9-19-13-22(16)15-7-5-4-6-8-15/h9,13-15,17-18,20H,4-8,10-12H2,1-3H3/t17-,18+/m0/s1
• InChIKey: YADBQKAAUJROLO-ZWKOTPCHSA-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-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-1-[(3-cyclohexylimidazol-4-yl)methyl]-4-isopropylpyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3S*,4R*)-1-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-4-isopropylpyrrolidin-3-yl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.455164
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.42521966
• LogD (pH = 7.4): 1.0703393
• Log P: 1.415135
• 摩尔折射率: 100.4711 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.74
• LOG S: -2.37
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5