3-{[(3S,4S)-3-hydroxy-4-(propan-2-yloxy)pyrrolidin-1-yl]methyl}-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide

• ChemBase编号: 726099
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: c1(sc(nn1)C)NC(=O)c1cc(CN2C[C@@H]([C@H](C2)O)OC(C)C)ccc1
• Canonical SMILES: CC(O[C@H]1CN(C[C@@H]1O)Cc1cccc(c1)C(=O)Nc1nnc(s1)C)C
• InChI: InChI=1S/C18H24N4O3S/c1-11(2)25-16-10-22(9-15(16)23)8-13-5-4-6-14(7-13)17(24)19-18-21-20-12(3)26-18/h4-7,11,15-16,23H,8-10H2,1-3H3,(H,19,21,24)/t15-,16-/m0/s1
• InChIKey: VADXOPNSWGSIKX-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3S,4S)-3-hydroxy-4-(propan-2-yloxy)pyrrolidin-1-yl]methyl}-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
• IUPAC传统名: 3-{[(3S,4S)-3-hydroxy-4-isopropoxypyrrolidin-1-yl]methyl}-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
• 别名: 3-{[(3S*,4S*)-3-hydroxy-4-isopropoxypyrrolidin-1-yl]methyl}-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide

理论计算性质

JChem

• Acid pKa: 10.67593
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.44735736
• LogD (pH = 7.4): 1.2016286
• Log P: 1.5732028
• 摩尔折射率: 103.254 cm^3
• 极化性: 38.506393 Å^3
• 极化表面积: 87.58 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: 6
• 质子供体: 2
• Log P: 0.71
• LOG S: -2.55
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 6