(5S)-5-({[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl](pyridin-2-ylmethyl)amino}methyl)pyrrolidin-2-one

• ChemBase编号: 659613
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: O1c2c(CC1(C)C)cc(CN(C[C@H]1NC(=O)CC1)Cc1ncccc1)cc2
• Canonical SMILES: O=C1CC[C@H](N1)CN(Cc1ccccn1)Cc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C22H27N3O2/c1-22(2)12-17-11-16(6-8-20(17)27-22)13-25(14-18-5-3-4-10-23-18)15-19-7-9-21(26)24-19/h3-6,8,10-11,19H,7,9,12-15H2,1-2H3,(H,24,26)/t19-/m0/s1
• InChIKey: CLFUUFZFBMAPBL-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (5S)-5-({[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl](pyridin-2-ylmethyl)amino}methyl)pyrrolidin-2-one
• IUPAC传统名: (5S)-5-({[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl](pyridin-2-ylmethyl)amino}methyl)pyrrolidin-2-one
• 别名: (5S)-5-{[[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl](pyridin-2-ylmethyl)amino]methyl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 13.944054
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0112264
• LogD (pH = 7.4): 2.2797654
• Log P: 2.3909168
• 摩尔折射率: 105.3231 cm^3
• 极化性: 41.150795 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -1.97
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6