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

• ChemBase编号: 637667
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: N1([C@H]2CN(C(=O)C)C[C@@H](C1)CC2)C(=O)CCc1nc2c([nH]1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C
• InChI: InChI=1S/C19H23FN4O2/c1-12(25)23-9-13-2-4-15(11-23)24(10-13)19(26)7-6-18-21-16-5-3-14(20)8-17(16)22-18/h3,5,8,13,15H,2,4,6-7,9-11H2,1H3,(H,21,22)/t13-,15+/m0/s1
• InChIKey: HDTJGRNGCNBGRL-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.900875
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.39746228
• LogD (pH = 7.4): 0.63056475
• Log P: 0.634643
• 摩尔折射率: 94.2772 cm^3
• 极化性: 37.372242 Å^3
• 极化表面积: 69.3 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: 1.62
• LOG S: -3.2
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3