2-{2-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-2-oxoethyl}-5,6-dimethyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 663828
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: n1(nc(c(cc1=O)C)C)CC(=O)N1C[C@@H]2[C@H](C1)[C@H]1CC[C@@H]2CC1
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1)Cn1nc(C)c(cc1=O)C
• InChI: InChI=1S/C18H25N3O2/c1-11-7-17(22)21(19-12(11)2)10-18(23)20-8-15-13-3-4-14(6-5-13)16(15)9-20/h7,13-16H,3-6,8-10H2,1-2H3/t13-,14+,15-,16+
• InChIKey: YTSYUFIQXDGUQM-GEEKYZPCSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-yl]-2-oxoethyl}-5,6-dimethyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-{2-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-yl]-2-oxoethyl}-5,6-dimethylpyridazin-3-one
• 别名: 2-{2-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.2.0~2,6~]undec-4-yl]-2-oxoethyl}-5,6-dimethyl-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 15.609832
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1121886
• LogD (pH = 7.4): 1.1121886
• Log P: 1.1121886
• 摩尔折射率: 88.5704 cm^3
• 极化性: 33.879974 Å^3
• 极化表面积: 52.98 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: 0
• Log P: 1.64
• LOG S: -2.9
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 2