3-(2-amino-1,3-thiazol-4-yl)-1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]propan-1-one

• ChemBase编号: 720909
• 分子式: C15H25N3O3S
• 平均质量: 327.4423
• 单一同位素质量: 327.16166268
• SMILES: N1(C(=O)CCc2nc(sc2)N)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)CCc1csc(n1)N
• InChI: InChI=1S/C15H25N3O3S/c1-11-9-18(7-5-15(11,20)6-8-21-2)13(19)4-3-12-10-22-14(16)17-12/h10-11,20H,3-9H2,1-2H3,(H2,16,17)/t11-,15-/m1/s1
• InChIKey: PVCMJVGDHUBQTD-IAQYHMDHSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-amino-1,3-thiazol-4-yl)-1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(2-amino-1,3-thiazol-4-yl)-1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]propan-1-one
• 别名: (3R*,4R*)-1-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.401942
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.24297835
• LogD (pH = 7.4): -0.18268797
• Log P: -0.18185882
• 摩尔折射率: 86.4797 cm^3
• 极化性: 33.192783 Å^3
• 极化表面积: 88.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.09
• LOG S: -2.98
• 极化表面积: 88.68 Å^2
• 可自由旋转的化学键: 6