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

• ChemBase编号: 753696
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: n12c(ncn2)[nH]c(cc1=O)CN1[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=c1cc(CN2C[C@H]3CC[C@@H]2CN(C3)Cc2ccccn2)[nH]c2n1ncn2
• InChI: InChI=1S/C19H23N7O/c27-18-7-16(23-19-21-13-22-26(18)19)11-25-9-14-4-5-17(25)12-24(8-14)10-15-3-1-2-6-20-15/h1-3,6-7,13-14,17H,4-5,8-12H2,(H,21,22,23)/t14-,17+/m0/s1
• InChIKey: CAVROUMHSZRDJE-WMLDXEAASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.422237
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.7652966
• LogD (pH = 7.4): 0.17544055
• Log P: 0.88339347
• 摩尔折射率: 105.1156 cm^3
• 极化性: 38.87244 Å^3
• 极化表面积: 79.18 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: 0.34
• LOG S: -1.16
• 极化表面积: 82.42 Å^2
• 可自由旋转的化学键: 4