2-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.02,6]undecan-4-ylmethyl]-9-hydroxy-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 653710
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: n12c(nc(cc1=O)CN1C[C@H]3[C@@H](C1)[C@H]1CC[C@@H]3CC1)c(ccc2)O
• Canonical SMILES: Oc1cccn2c1nc(CN1C[C@@H]3[C@H](C1)[C@@H]1CC[C@H]3CC1)cc2=O
• InChI: InChI=1S/C19H23N3O2/c23-17-2-1-7-22-18(24)8-14(20-19(17)22)9-21-10-15-12-3-4-13(6-5-12)16(15)11-21/h1-2,7-8,12-13,15-16,23H,3-6,9-11H2/t12-,13+,15-,16+
• InChIKey: FTXLOHFIXPZKCQ-SDSIWUNFSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-ylmethyl]-9-hydroxy-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 2-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-ylmethyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one
• 别名: 2-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.2.0~2,6~]undec-4-ylmethyl]-9-hydroxy-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 9.7232895
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3940039
• LogD (pH = 7.4): 0.17442048
• Log P: 1.3477187
• 摩尔折射率: 95.1651 cm^3
• 极化性: 35.438694 Å^3
• 极化表面积: 56.14 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.17
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 2