3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide

• ChemBase编号: 354316
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: c1(nc2c(s1)CCCC2)NC(=O)c1cc(CN2C[C@H](CC2)O)ccc1
• Canonical SMILES: O[C@H]1CCN(C1)Cc1cccc(c1)C(=O)Nc1nc2c(s1)CCCC2
• InChI: InChI=1S/C19H23N3O2S/c23-15-8-9-22(12-15)11-13-4-3-5-14(10-13)18(24)21-19-20-16-6-1-2-7-17(16)25-19/h3-5,10,15,23H,1-2,6-9,11-12H2,(H,20,21,24)/t15-/m0/s1
• InChIKey: NWIZCQREAOVIJQ-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
• IUPAC传统名: 3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
• 别名: 3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide

理论计算性质

JChem

• Acid pKa: 12.33421
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7406406
• LogD (pH = 7.4): 2.482145
• Log P: 3.0662796
• 摩尔折射率: 100.6713 cm^3
• 极化性: 37.826267 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.82
• LOG S: -4.21
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4