(5S)-5-({[(1-ethyl-1H-indol-6-yl)methyl](pyridin-2-ylmethyl)amino}methyl)pyrrolidin-2-one

• ChemBase编号: 451555
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: n1(c2c(cc1)ccc(c2)CN(C[C@H]1NC(=O)CC1)Cc1ncccc1)CC
• Canonical SMILES: CCn1ccc2c1cc(cc2)CN(Cc1ccccn1)C[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C22H26N4O/c1-2-26-12-10-18-7-6-17(13-21(18)26)14-25(15-19-5-3-4-11-23-19)16-20-8-9-22(27)24-20/h3-7,10-13,20H,2,8-9,14-16H2,1H3,(H,24,27)/t20-/m0/s1
• InChIKey: MWEWJJURLSXMDP-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: (5S)-5-({[(1-ethyl-1H-indol-6-yl)methyl](pyridin-2-ylmethyl)amino}methyl)pyrrolidin-2-one
• IUPAC传统名: (5S)-5-({[(1-ethylindol-6-yl)methyl](pyridin-2-ylmethyl)amino}methyl)pyrrolidin-2-one
• 别名: (5S)-5-{[[(1-ethyl-1H-indol-6-yl)methyl](pyridin-2-ylmethyl)amino]methyl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 14.336462
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9720976
• LogD (pH = 7.4): 2.3423057
• Log P: 2.490794
• 摩尔折射率: 107.2251 cm^3
• 极化性: 42.758606 Å^3
• 极化表面积: 50.16 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: 1.54
• LOG S: -1.86
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7