(5S)-5-({[(5-propylfuran-2-yl)methyl](pyridin-2-ylmethyl)amino}methyl)pyrrolidin-2-one

• ChemBase编号: 745234
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: N1C(=O)CC[C@H]1CN(Cc1oc(cc1)CCC)Cc1ncccc1
• Canonical SMILES: CCCc1ccc(o1)CN(Cc1ccccn1)C[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C19H25N3O2/c1-2-5-17-8-9-18(24-17)14-22(12-15-6-3-4-11-20-15)13-16-7-10-19(23)21-16/h3-4,6,8-9,11,16H,2,5,7,10,12-14H2,1H3,(H,21,23)/t16-/m0/s1
• InChIKey: PJTVRPBQWHJFPS-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (5S)-5-({[(5-propylfuran-2-yl)methyl](pyridin-2-ylmethyl)amino}methyl)pyrrolidin-2-one
• IUPAC传统名: (5S)-5-({[(5-propylfuran-2-yl)methyl](pyridin-2-ylmethyl)amino}methyl)pyrrolidin-2-one
• 别名: (5S)-5-{[[(5-propyl-2-furyl)methyl](pyridin-2-ylmethyl)amino]methyl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 13.831735
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0554643
• LogD (pH = 7.4): 1.9935529
• Log P: 2.038447
• 摩尔折射率: 93.1589 cm^3
• 极化性: 36.226376 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.37
• LOG S: -1.46
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 8