1-[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(pyridin-4-yl)ethan-1-one

• ChemBase编号: 681489
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: N1(C(=O)Cc2ccncc2)[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)Cc1ccncc1
• InChI: InChI=1S/C19H25N5O/c1-14-18(22-13-21-14)12-23-9-16-2-3-17(11-23)24(10-16)19(25)8-15-4-6-20-7-5-15/h4-7,13,16-17H,2-3,8-12H2,1H3,(H,21,22)/t16-,17+/m0/s1
• InChIKey: MPPRPGOUKAPVKV-DLBZAZTESA-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]-2-(pyridin-4-yl)ethan-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]-2-(pyridin-4-yl)ethanone
• 别名: (1S*,5R*)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-(4-pyridinylacetyl)-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): -2.2484584
• LogD (pH = 7.4): -0.37064806
• Log P: 0.10831131
• 摩尔折射率: 96.7322 cm^3
• 极化性: 37.29143 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: 0.21
• LOG S: -1.86
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4