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

• ChemBase编号: 676462
• 分子式: C19H30N4O2S
• 平均质量: 378.5321
• 单一同位素质量: 378.20894722
• SMILES: c12=NCCCn1c(CC(=O)N1CCC(N3C[C@@H](O[C@@H](C3)C)C)CC1)cs2
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)C(=O)Cc1csc2=NCCCn12
• InChI: InChI=1S/C19H30N4O2S/c1-14-11-22(12-15(2)25-14)16-4-8-21(9-5-16)18(24)10-17-13-26-19-20-6-3-7-23(17)19/h13-16H,3-12H2,1-2H3/t14-,15+
• InChIKey: WACOLYIVZBJRSY-GASCZTMLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.4479334
• LogD (pH = 7.4): -0.5165156
• Log P: 0.29205057
• 摩尔折射率: 106.9097 cm^3
• 极化性: 40.954716 Å^3
• 极化表面积: 48.38 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: 4
• 质子供体: 0
• Log P: 1.16
• LOG S: -2.95
• 极化表面积: 48.38 Å^2
• 可自由旋转的化学键: 3