1-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-(2-methyl-1H-imidazol-1-yl)butan-1-one

• ChemBase编号: 689170
• 分子式: C17H25N3O
• 平均质量: 287.3999
• 单一同位素质量: 287.19976244
• SMILES: N1(C[C@H]2[C@@H](C1)[C@@H]1C[C@H]2CC1)C(=O)CCCn1c(ncc1)C
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1)CCCn1ccnc1C
• InChI: InChI=1S/C17H25N3O/c1-12-18-6-8-19(12)7-2-3-17(21)20-10-15-13-4-5-14(9-13)16(15)11-20/h6,8,13-16H,2-5,7,9-11H2,1H3/t13-,14+,15-,16+
• InChIKey: MCIVQHVROCUNKH-GEEKYZPCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-4-(2-methyl-1H-imidazol-1-yl)butan-1-one
• IUPAC传统名: 1-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-4-(2-methylimidazol-1-yl)butan-1-one
• 别名: (1R*,2R*,6S*,7S*)-4-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-4-azatricyclo[5.2.1.0~2,6~]decane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.059571687
• LogD (pH = 7.4): 0.82741463
• Log P: 1.0724815
• 摩尔折射率: 82.0828 cm^3
• 极化性: 31.867908 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.75
• LOG S: -2.79
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4