N-ethyl-2-(4-{[(2S,5R)-5-(pyrrolidin-1-ylmethyl)oxolan-2-yl]methyl}phenyl)acetamide

• ChemBase编号: 783501
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: O1[C@@H](CN2CCCC2)CC[C@H]1Cc1ccc(CC(=O)NCC)cc1
• Canonical SMILES: CCNC(=O)Cc1ccc(cc1)C[C@@H]1CC[C@@H](O1)CN1CCCC1
• InChI: InChI=1S/C20H30N2O2/c1-2-21-20(23)14-17-7-5-16(6-8-17)13-18-9-10-19(24-18)15-22-11-3-4-12-22/h5-8,18-19H,2-4,9-15H2,1H3,(H,21,23)/t18-,19+/m0/s1
• InChIKey: WBOGMFCNCNRFKV-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-(4-{[(2S,5R)-5-(pyrrolidin-1-ylmethyl)oxolan-2-yl]methyl}phenyl)acetamide
• IUPAC传统名: N-ethyl-2-(4-{[(2S,5R)-5-(pyrrolidin-1-ylmethyl)oxolan-2-yl]methyl}phenyl)acetamide
• 别名: N-ethyl-2-(4-{[(2S*,5R*)-5-(pyrrolidin-1-ylmethyl)tetrahydrofuran-2-yl]methyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.711209
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8447868
• LogD (pH = 7.4): 0.5469043
• Log P: 2.498747
• 摩尔折射率: 97.5967 cm^3
• 极化性: 38.00101 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.02
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7