5-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.02,6]undecan-4-ylmethyl]-2-methyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 608794
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: n12c(cc(n2)C)[nH]c(cc1=O)CN1C[C@H]2[C@@H](C1)[C@H]1CC[C@@H]2CC1
• Canonical SMILES: Cc1nn2c(c1)[nH]c(cc2=O)CN1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C18H24N4O/c1-11-6-17-19-14(7-18(23)22(17)20-11)8-21-9-15-12-2-3-13(5-4-12)16(15)10-21/h6-7,12-13,15-16,19H,2-5,8-10H2,1H3/t12-,13+,15-,16+
• InChIKey: ALIWDGOETISHRU-SDSIWUNFSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-ylmethyl]-2-methyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 5-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-ylmethyl]-2-methyl-4H-pyrazolo[1,5-a]pyrimidin-7-one
• 别名: 5-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.2.0~2,6~]undec-4-ylmethyl]-2-methylpyrazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 10.662134
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5088459
• LogD (pH = 7.4): -0.007895091
• Log P: 1.6351596
• 摩尔折射率: 91.687 cm^3
• 极化性: 34.239483 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 2.55
• LOG S: -2.65
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 2