8-({2-ethyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl}methyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 861072
• 分子式: C16H21N5O3S
• 平均质量: 363.43464
• 单一同位素质量: 363.13651056
• SMILES: n12c(sc(n2)CC)nc(cc1=O)CN1CCC2(OC(=O)NC2)CCC1
• Canonical SMILES: CCc1sc2n(n1)c(=O)cc(n2)CN1CCCC2(CC1)CNC(=O)O2
• InChI: InChI=1S/C16H21N5O3S/c1-2-12-19-21-13(22)8-11(18-14(21)25-12)9-20-6-3-4-16(5-7-20)10-17-15(23)24-16/h8H,2-7,9-10H2,1H3,(H,17,23)
• InChIKey: LMGLGPCFCBAAFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-({2-ethyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl}methyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-({2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl}methyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[(2-ethyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 12.826194
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5401144
• LogD (pH = 7.4): 1.0028161
• Log P: 1.2553027
• 摩尔折射率: 95.2738 cm^3
• 极化性: 36.313145 Å^3
• 极化表面积: 86.6 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: 6
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.39
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 3