3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-1-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

• ChemBase编号: 725393
• 分子式: C18H23FN4O
• 平均质量: 330.3998232
• 单一同位素质量: 330.1855896
• SMILES: N1(C(=O)CCc2nc3c([nH]2)ccc(c3)F)[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)CCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C18H23FN4O/c1-22-9-12-2-4-14(11-22)23(10-12)18(24)7-6-17-20-15-5-3-13(19)8-16(15)21-17/h3,5,8,12,14H,2,4,6-7,9-11H2,1H3,(H,20,21)/t12-,14+/m0/s1
• InChIKey: UEWDPAUUCAPREC-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-1-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC传统名: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-1-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• 别名: 5-fluoro-2-{3-[(1S*,5R*)-3-methyl-3,6-diazabicyclo[3.2.2]non-6-yl]-3-oxopropyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.901053
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7220323
• LogD (pH = 7.4): 0.25856182
• Log P: 1.4077487
• 摩尔折射率: 90.006 cm^3
• 极化性: 35.82727 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.5
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3