N-[(3R,4S)-1-[(5-chlorothiophen-2-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]-2-hydroxyacetamide

• ChemBase编号: 547942
• 分子式: C14H21ClN2O2S
• 平均质量: 316.84674
• 单一同位素质量: 316.1012266
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CO)C1)C(C)C)Cc1sc(cc1)Cl
• Canonical SMILES: OCC(=O)N[C@H]1CN(C[C@@H]1C(C)C)Cc1ccc(s1)Cl
• InChI: InChI=1S/C14H21ClN2O2S/c1-9(2)11-6-17(5-10-3-4-13(15)20-10)7-12(11)16-14(19)8-18/h3-4,9,11-12,18H,5-8H2,1-2H3,(H,16,19)/t11-,12+/m1/s1
• InChIKey: MKMBCCQOCZMHCV-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-[(5-chlorothiophen-2-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]-2-hydroxyacetamide
• IUPAC传统名: N-[(3R,4S)-1-[(5-chlorothiophen-2-yl)methyl]-4-isopropylpyrrolidin-3-yl]-2-hydroxyacetamide
• 别名: N-{(3R*,4S*)-1-[(5-chloro-2-thienyl)methyl]-4-isopropyl-3-pyrrolidinyl}-2-hydroxyacetamide

理论计算性质

JChem

• Acid pKa: 13.155123
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.2579126
• LogD (pH = 7.4): 1.4581752
• Log P: 1.9612925
• 摩尔折射率: 80.6837 cm^3
• 极化性: 31.992584 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.0
• LOG S: -3.22
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5