3-(2-amino-1,3-thiazol-4-yl)-1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]propan-1-one

• ChemBase编号: 839740
• 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)CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)CCc1csc(n1)N
• InChI: InChI=1S/C15H25N3O3S/c1-14(2)9-18(7-6-15(14,20)10-21-3)12(19)5-4-11-8-22-13(16)17-11/h8,20H,4-7,9-10H2,1-3H3,(H2,16,17)/t15-/m1/s1
• InChIKey: PLKQHHPHKCWVCU-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-amino-1,3-thiazol-4-yl)-1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(2-amino-1,3-thiazol-4-yl)-1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]propan-1-one
• 别名: (4S)-1-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-4-(methoxymethyl)-3,3-dimethyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.546487
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.18941335
• LogD (pH = 7.4): 0.2497036
• Log P: 0.250533
• 摩尔折射率: 85.9572 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.61
• LOG S: -2.11
• 极化表面积: 88.68 Å^2
• 可自由旋转的化学键: 5