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

• ChemBase编号: 495953
• 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(Cc2c(n[nH]c2)C2CCCCC2)C1)C(C)C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)C)Cc1c[nH]nc1C1CCCCC1)C
• InChI: InChI=1S/C18H32N4O2S/c1-13(2)16-11-22(12-17(16)21-25(3,23)24)10-15-9-19-20-18(15)14-7-5-4-6-8-14/h9,13-14,16-17,21H,4-8,10-12H2,1-3H3,(H,19,20)/t16-,17+/m0/s1
• InChIKey: JCCOVSUPCLEHDS-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-4-isopropylpyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3S*,4R*)-1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-4-isopropyl-3-pyrrolidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.461188
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.19558135
• LogD (pH = 7.4): 1.5456388
• Log P: 2.1397138
• 摩尔折射率: 101.209 cm^3
• 极化性: 40.06221 Å^3
• 极化表面积: 78.09 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: 2
• Log P: 2.73
• LOG S: -3.21
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5