N-[(3R,4S)-1-(2-hydroxyethyl)-4-propylpyrrolidin-3-yl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide

• ChemBase编号: 743244
• 分子式: C15H25N3O2S
• 平均质量: 311.4429
• 单一同位素质量: 311.16674806
• SMILES: n1c(CC(=O)N[C@@H]2[C@H](CN(C2)CCO)CCC)csc1C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)Cc1csc(n1)C)CCO
• InChI: InChI=1S/C15H25N3O2S/c1-3-4-12-8-18(5-6-19)9-14(12)17-15(20)7-13-10-21-11(2)16-13/h10,12,14,19H,3-9H2,1-2H3,(H,17,20)/t12-,14-/m0/s1
• InChIKey: NTJXGYPBRGWBQS-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(2-hydroxyethyl)-4-propylpyrrolidin-3-yl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• IUPAC传统名: N-[(3R,4S)-1-(2-hydroxyethyl)-4-propylpyrrolidin-3-yl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• 别名: N-[(3R*,4S*)-1-(2-hydroxyethyl)-4-propyl-3-pyrrolidinyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.115864
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0022008
• LogD (pH = 7.4): -0.24363773
• Log P: 0.84064066
• 摩尔折射率: 83.858 cm^3
• 极化性: 32.768654 Å^3
• 极化表面积: 65.46 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: 4
• 质子供体: 2
• Log P: 0.92
• LOG S: -2.26
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 7