1-[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-phenoxypropan-1-one

• ChemBase编号: 332829
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1(C(=O)CCOc2ccccc2)[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C)CCOc1ccccc1
• InChI: InChI=1S/C21H28N4O2/c1-16-20(23-15-22-16)14-24-11-17-7-8-18(13-24)25(12-17)21(26)9-10-27-19-5-3-2-4-6-19/h2-6,15,17-18H,7-14H2,1H3,(H,22,23)/t17-,18+/m0/s1
• InChIKey: NRTIMOWCRRZRBO-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-phenoxypropan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-phenoxypropan-1-one
• 别名: (1S*,5R*)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-(3-phenoxypropanoyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 14.055654
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0040935
• LogD (pH = 7.4): 0.7682301
• Log P: 1.2455603
• 摩尔折射率: 104.8287 cm^3
• 极化性: 40.711662 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.52
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6