[(3R,4R)-1-(1,3-benzothiazole-6-carbonyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 744173
• 分子式: C18H25N3O3S
• 平均质量: 363.4744
• 单一同位素质量: 363.16166268
• SMILES: N1(C(=O)c2cc3scnc3cc2)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccc2c(c1)scn2)C
• InChI: InChI=1S/C18H25N3O3S/c1-20(5-6-24-2)8-14-9-21(10-15(14)11-22)18(23)13-3-4-16-17(7-13)25-12-19-16/h3-4,7,12,14-15,22H,5-6,8-11H2,1-2H3/t14-,15-/m1/s1
• InChIKey: LWTSTTSZZZXQEG-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(1,3-benzothiazole-6-carbonyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(1,3-benzothiazole-6-carbonyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-(1,3-benzothiazol-6-ylcarbonyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.749565
• LogD (pH = 7.4): -1.1279696
• Log P: 0.41873455
• 摩尔折射率: 98.9148 cm^3
• 极化性: 38.990093 Å^3
• 极化表面积: 65.9 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: 5
• 质子供体: 1
• Log P: -1.64
• LOG S: -1.76
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 7