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

• ChemBase编号: 833793
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: n1(c(=O)nc(cc1C)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)Cn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C18H25N3O2/c1-11-7-12(2)21(18(23)19-11)10-17(22)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: ZELLPCWLNDMOCL-GEEKYZPCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.222176
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8252769
• LogD (pH = 7.4): 0.8252771
• Log P: 0.8252771
• 摩尔折射率: 89.1503 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: 1.81
• LOG S: -3.05
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 2