2-hydroxy-N-[(3R,4S)-1-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 356102
• 分子式: C13H22N4O2S
• 平均质量: 298.40438
• 单一同位素质量: 298.14634696
• SMILES: c1(c(nns1)C)CN1C[C@@H]([C@@H](NC(=O)CO)C1)C(C)C
• Canonical SMILES: OCC(=O)N[C@H]1CN(C[C@@H]1C(C)C)Cc1snnc1C
• InChI: InChI=1S/C13H22N4O2S/c1-8(2)10-4-17(5-11(10)14-13(19)7-18)6-12-9(3)15-16-20-12/h8,10-11,18H,4-7H2,1-3H3,(H,14,19)/t10-,11+/m1/s1
• InChIKey: XOBZPHSJASRKTH-MNOVXSKESA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -1.98
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: 0.71

JChem

• 摩尔折射率: 78.5027 cm^3
• 极化性: 30.11994 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.310196
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8449587
• LogD (pH = 7.4): -0.21420738
• Log P: 0.13091773