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

• ChemBase编号: 573488
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: n12c(nc(n2)C)nc(cc1O)CN1C[C@H]2C(=O)N([C@@H](C1)CC2)CC1CCC1
• Canonical SMILES: Cc1nc2n(n1)c(O)cc(n2)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1
• InChI: InChI=1S/C19H26N6O2/c1-12-20-19-21-15(7-17(26)25(19)22-12)10-23-9-14-5-6-16(11-23)24(18(14)27)8-13-3-2-4-13/h7,13-14,16,26H,2-6,8-11H2,1H3/t14-,16+/m0/s1
• InChIKey: JZKIOXCRTVSFLX-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.6014366
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.4162872
• LogD (pH = 7.4): 1.3774462
• Log P: 1.3934911
• 摩尔折射率: 111.5717 cm^3
• 极化性: 38.412025 Å^3
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.54
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 4