1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethan-1-one

• ChemBase编号: 382413
• 分子式: C18H28N4O3S
• 平均质量: 380.50492
• 单一同位素质量: 380.18821178
• SMILES: c12=NCCCn1c(CC(=O)N1C[C@H]([C@H](C1)CO)CN1CCOCC1)cs2
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)Cc1csc2=NCCCn12
• InChI: InChI=1S/C18H28N4O3S/c23-12-15-11-21(10-14(15)9-20-4-6-25-7-5-20)17(24)8-16-13-26-18-19-2-1-3-22(16)18/h13-15,23H,1-12H2/t14-,15-/m1/s1
• InChIKey: MUMFLIFBYHYKCK-HUUCEWRRSA-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-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethanone
• 别名: [(3R*,4R*)-1-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-ylacetyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417339
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.4214773
• LogD (pH = 7.4): -1.796581
• Log P: -1.5136597
• 摩尔折射率: 104.4918 cm^3
• 极化性: 39.759186 Å^3
• 极化表面积: 68.61 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: -1.2
• LOG S: -2.26
• 极化表面积: 68.61 Å^2
• 可自由旋转的化学键: 5