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

• ChemBase编号: 832036
• 分子式: C19H28N2O
• 平均质量: 300.43842
• 单一同位素质量: 300.22016353
• SMILES: C(=O)(NCC1CN(CC1)C/C=C/c1ccccc1)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)NCC1CCN(C1)C/C=C/c1ccccc1
• InChI: InChI=1S/C19H28N2O/c1-19(2,3)18(22)20-14-17-11-13-21(15-17)12-7-10-16-8-5-4-6-9-16/h4-10,17H,11-15H2,1-3H3,(H,20,22)/b10-7+
• InChIKey: YFVNAANCRGTNKI-JXMROGBWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.034027
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.46825063
• LogD (pH = 7.4): 2.2025688
• Log P: 3.4117079
• 摩尔折射率: 93.5655 cm^3
• 极化性: 36.141247 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 2.76
• LOG S: -3.75
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6