7-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decan-4-ylmethyl]-2-ethyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

• ChemBase编号: 795302
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: n12c(sc(n2)CC)nc(cc1=O)CN1C[C@@H]2[C@@H]([C@H]3C[C@@H]2CC3)C1
• Canonical SMILES: CCc1nn2c(s1)nc(cc2=O)CN1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C17H22N4OS/c1-2-15-19-21-16(22)6-12(18-17(21)23-15)7-20-8-13-10-3-4-11(5-10)14(13)9-20/h6,10-11,13-14H,2-5,7-9H2,1H3/t10-,11+,13-,14+
• InChIKey: XIFXFKGGJUTLLD-WVKUQDAKSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-ylmethyl]-2-ethyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
• IUPAC传统名: 7-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-ylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
• 别名: 7-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.1.0~2,6~]dec-4-ylmethyl]-2-ethyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.078439794
• LogD (pH = 7.4): 1.6956896
• Log P: 2.563279
• 摩尔折射率: 92.8374 cm^3
• 极化性: 35.455956 Å^3
• 极化表面积: 48.27 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: 2.07
• LOG S: -3.38
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 3