N-[(1-{[4-(propan-2-yl)phenyl]methyl}pyrrolidin-3-yl)methyl]cyclopropanesulfonamide

• ChemBase编号: 689941
• 分子式: C18H28N2O2S
• 平均质量: 336.49212
• 单一同位素质量: 336.18714915
• SMILES: S(=O)(=O)(C1CC1)NCC1CN(Cc2ccc(cc2)C(C)C)CC1
• Canonical SMILES: CC(c1ccc(cc1)CN1CCC(C1)CNS(=O)(=O)C1CC1)C
• InChI: InChI=1S/C18H28N2O2S/c1-14(2)17-5-3-15(4-6-17)12-20-10-9-16(13-20)11-19-23(21,22)18-7-8-18/h3-6,14,16,18-19H,7-13H2,1-2H3
• InChIKey: UBTPJUUOWPOCCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[4-(propan-2-yl)phenyl]methyl}pyrrolidin-3-yl)methyl]cyclopropanesulfonamide
• IUPAC传统名: N-({1-[(4-isopropylphenyl)methyl]pyrrolidin-3-yl}methyl)cyclopropanesulfonamide
• 别名: N-{[1-(4-isopropylbenzyl)pyrrolidin-3-yl]methyl}cyclopropanesulfonamide

理论计算性质

Provided by Chembridge

• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 2.62
• LOG S: -2.88

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.232681
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.23958157
• LogD (pH = 7.4): 1.5294763
• Log P: 2.5122466
• 摩尔折射率: 94.7951 cm^3
• 极化性: 37.721855 Å^3
• 极化表面积: 49.41 Å^2