7-{[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-2-ethyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

• ChemBase编号: 435907
• 分子式: C20H29N5OS
• 平均质量: 387.54216
• 单一同位素质量: 387.20928157
• SMILES: n12c(sc(n2)CC)nc(cc1=O)CN1C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: CCc1sc2n(n1)c(=O)cc(n2)CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C20H29N5OS/c1-2-18-22-25-19(26)8-16(21-20(25)27-18)12-23-9-15-6-7-17(13-23)24(11-15)10-14-4-3-5-14/h8,14-15,17H,2-7,9-13H2,1H3/t15-,17+/m0/s1
• InChIKey: OMVOQYICEBBRAE-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-2-ethyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
• IUPAC传统名: 7-{[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
• 别名: 7-{[(1S*,5R*)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}-2-ethyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.33370125
• LogD (pH = 7.4): 1.5202516
• Log P: 2.9787323
• 摩尔折射率: 110.6739 cm^3
• 极化性: 42.50359 Å^3
• 极化表面积: 51.51 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: 0
• Log P: 2.02
• LOG S: -3.75
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 5