1-[(3S)-3-ethylmorpholin-4-yl]-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethan-1-one

• ChemBase编号: 757877
• 分子式: C14H21N3O2S
• 平均质量: 295.40044
• 单一同位素质量: 295.13544793
• SMILES: c12=NCCCn1c(CC(=O)N1[C@H](COCC1)CC)cs2
• Canonical SMILES: CC[C@H]1COCCN1C(=O)Cc1csc2=NCCCn12
• InChI: InChI=1S/C14H21N3O2S/c1-2-11-9-19-7-6-16(11)13(18)8-12-10-20-14-15-4-3-5-17(12)14/h10-11H,2-9H2,1H3/t11-/m0/s1
• InChIKey: LMVTZDSVFFFMCK-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S)-3-ethylmorpholin-4-yl]-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethan-1-one
• IUPAC传统名: 1-[(3S)-3-ethylmorpholin-4-yl]-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethanone
• 别名: 3-{2-[(3S)-3-ethylmorpholin-4-yl]-2-oxoethyl}-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8834468
• LogD (pH = 7.4): 0.28183305
• Log P: 0.3711918
• 摩尔折射率: 81.5638 cm^3
• 极化性: 30.961632 Å^3
• 极化表面积: 45.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.2
• LOG S: -2.38
• 极化表面积: 45.14 Å^2
• 可自由旋转的化学键: 3