(1S,5R)-1,3,3-trimethyl-N-{5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl}-6-azabicyclo[3.2.1]octane-6-carboxamide

• ChemBase编号: 443192
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: n12c(=O)c(NC(=O)N3[C@H]4C[C@@](C3)(CC(C4)(C)C)C)cnc1scc2
• Canonical SMILES: O=C(N1C[C@@]2(C[C@H]1CC(C2)(C)C)C)Nc1cnc2n(c1=O)ccs2
• InChI: InChI=1S/C17H22N4O2S/c1-16(2)6-11-7-17(3,9-16)10-21(11)14(23)19-12-8-18-15-20(13(12)22)4-5-24-15/h4-5,8,11H,6-7,9-10H2,1-3H3,(H,19,23)/t11-,17-/m1/s1
• InChIKey: LCLZBZIKJULWTQ-PIGZYNQJSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-1,3,3-trimethyl-N-{5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl}-6-azabicyclo[3.2.1]octane-6-carboxamide
• IUPAC传统名: (1S,5R)-1,3,3-trimethyl-N-{5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl}-6-azabicyclo[3.2.1]octane-6-carboxamide
• 别名: (1S*,5R*)-1,3,3-trimethyl-N-(5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)-6-azabicyclo[3.2.1]octane-6-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 3
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.26

JChem

• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 12.312939
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1470704
• LogD (pH = 7.4): 2.1470659
• Log P: 2.1470706
• 摩尔折射率: 93.9291 cm^3
• 极化性: 36.039825 Å^3
• 极化表面积: 65.01 Å^2