6-{3-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-3-oxopropyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 632332
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: N1(C[C@@H]2[C@H](C1)[C@H]1CC[C@@H]2CC1)C(=O)CCc1n[nH]c(=O)cc1
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1)CCc1ccc(=O)[nH]n1
• InChI: InChI=1S/C17H23N3O2/c21-16-7-5-13(18-19-16)6-8-17(22)20-9-14-11-1-2-12(4-3-11)15(14)10-20/h5,7,11-12,14-15H,1-4,6,8-10H2,(H,19,21)/t11-,12+,14-,15+
• InChIKey: RBTOPDPPAVUXMP-CUFDPUGPSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-yl]-3-oxopropyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-{3-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-yl]-3-oxopropyl}-2H-pyridazin-3-one
• 别名: 6-{3-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.2.0~2,6~]undec-4-yl]-3-oxopropyl}-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 10.502823
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.83983713
• LogD (pH = 7.4): 0.839538
• Log P: 0.8398415
• 摩尔折射率: 84.1253 cm^3
• 极化性: 32.042683 Å^3
• 极化表面积: 61.77 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: 3
• 质子供体: 1
• Log P: 1.45
• LOG S: -2.64
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 3