(5S)-5-{[(pyridin-3-ylmethyl)(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methyl}pyrrolidin-2-one

• ChemBase编号: 606722
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: n1c(sc2c1CCCC2)CN(Cc1cnccc1)C[C@H]1NC(=O)CC1
• Canonical SMILES: O=C1CC[C@H](N1)CN(Cc1nc2c(s1)CCCC2)Cc1cccnc1
• InChI: InChI=1S/C19H24N4OS/c24-18-8-7-15(21-18)12-23(11-14-4-3-9-20-10-14)13-19-22-16-5-1-2-6-17(16)25-19/h3-4,9-10,15H,1-2,5-8,11-13H2,(H,21,24)/t15-/m0/s1
• InChIKey: JYGQCBHEDVMLMU-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (5S)-5-{[(pyridin-3-ylmethyl)(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methyl}pyrrolidin-2-one
• IUPAC传统名: (5S)-5-{[(pyridin-3-ylmethyl)(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methyl}pyrrolidin-2-one
• 别名: (5S)-5-{[(pyridin-3-ylmethyl)(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methyl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 13.976808
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.955725
• LogD (pH = 7.4): 1.8777943
• Log P: 1.9206449
• 摩尔折射率: 98.5474 cm^3
• 极化性: 38.170593 Å^3
• 极化表面积: 58.12 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: 1.82
• LOG S: -2.05
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6