N-[(3R,4S)-4-cyclopropyl-1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}pyrrolidin-3-yl]-2-methoxyacetamide

• ChemBase编号: 653764
• 分子式: C16H26N4O2S
• 平均质量: 338.46824
• 单一同位素质量: 338.17764709
• SMILES: c1(ncc(s1)CN1C[C@@H]([C@@H](NC(=O)COC)C1)C1CC1)N(C)C
• Canonical SMILES: COCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C16H26N4O2S/c1-19(2)16-17-6-12(23-16)7-20-8-13(11-4-5-11)14(9-20)18-15(21)10-22-3/h6,11,13-14H,4-5,7-10H2,1-3H3,(H,18,21)/t13-,14+/m1/s1
• InChIKey: YNDQBGVPUQJPEE-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}pyrrolidin-3-yl]-2-methoxyacetamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}pyrrolidin-3-yl]-2-methoxyacetamide
• 别名: N-((3R*,4S*)-4-cyclopropyl-1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-3-pyrrolidinyl)-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 13.989089
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3969736
• LogD (pH = 7.4): 0.3635703
• Log P: 1.0412972
• 摩尔折射率: 91.6725 cm^3
• 极化性: 35.182133 Å^3
• 极化表面积: 57.7 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: 1
• Log P: -0.34
• LOG S: -2.69
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7