N-({1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]pyrrolidin-3-yl}methyl)cyclopropanesulfonamide

• ChemBase编号: 625996
• 分子式: C18H26N2O2S
• 平均质量: 334.47624
• 单一同位素质量: 334.17149908
• SMILES: S(=O)(=O)(C1CC1)NCC1CN(C/C(=C/c2ccccc2)/C)CC1
• Canonical SMILES: C/C(=C\c1ccccc1)/CN1CCC(C1)CNS(=O)(=O)C1CC1
• InChI: InChI=1S/C18H26N2O2S/c1-15(11-16-5-3-2-4-6-16)13-20-10-9-17(14-20)12-19-23(21,22)18-7-8-18/h2-6,11,17-19H,7-10,12-14H2,1H3/b15-11+
• InChIKey: BFPDBSMDRZDOTO-RVDMUPIBSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]pyrrolidin-3-yl}methyl)cyclopropanesulfonamide
• IUPAC传统名: N-({1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]pyrrolidin-3-yl}methyl)cyclopropanesulfonamide
• 别名: N-({1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]pyrrolidin-3-yl}methyl)cyclopropanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.232358
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.55321866
• LogD (pH = 7.4): 1.220283
• Log P: 2.1205146
• 摩尔折射率: 95.2049 cm^3
• 极化性: 37.63652 Å^3
• 极化表面积: 49.41 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: 3
• 质子供体: 1
• Log P: 2.55
• LOG S: -2.81
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6