(1S,5R)-6-(cyclopropylmethyl)-3-[2-(difluoromethoxy)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 703458
• 分子式: C19H22F2N2O3
• 平均质量: 364.3863864
• 单一同位素质量: 364.15984901
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3c(OC(F)F)cccc3)C[C@H]1CC2)CC1CC1
• Canonical SMILES: FC(Oc1ccccc1C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1)F
• InChI: InChI=1S/C19H22F2N2O3/c20-19(21)26-16-4-2-1-3-15(16)18(25)22-10-13-7-8-14(11-22)23(17(13)24)9-12-5-6-12/h1-4,12-14,19H,5-11H2/t13-,14+/m0/s1
• InChIKey: HJHLECHGNQNKPN-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-[2-(difluoromethoxy)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-[2-(difluoromethoxy)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-[2-(difluoromethoxy)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5785716
• LogD (pH = 7.4): 2.5785723
• Log P: 2.5785723
• 摩尔折射率: 90.8886 cm^3
• 极化性: 34.50477 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.5
• LOG S: -3.14
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5