1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-(1,3-thiazol-4-yl)ethan-1-one

• ChemBase编号: 547011
• 分子式: C15H23N3O3S
• 平均质量: 325.42642
• 单一同位素质量: 325.14601261
• SMILES: N1(C(=O)Cc2ncsc2)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)Cc1cscn1
• InChI: InChI=1S/C15H23N3O3S/c19-9-13-8-18(15(20)5-14-10-22-11-16-14)7-12(13)6-17-1-3-21-4-2-17/h10-13,19H,1-9H2/t12-,13-/m1/s1
• InChIKey: NWMGBAGLHFHFGC-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-(1,3-thiazol-4-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-(1,3-thiazol-4-yl)ethanone
• 别名: [(3R*,4R*)-4-(4-morpholinylmethyl)-1-(1,3-thiazol-4-ylacetyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.417339
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.521583
• LogD (pH = 7.4): -1.0617723
• Log P: -0.8682079
• 摩尔折射率: 84.7629 cm^3
• 极化性: 32.85612 Å^3
• 极化表面积: 65.9 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: 5
• 质子供体: 1
• Log P: -1.77
• LOG S: -1.37
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5