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

• ChemBase编号: 843866
• 分子式: C20H28FN3O2
• 平均质量: 361.4536232
• 单一同位素质量: 361.21655537
• SMILES: N1(C(=O)CN2CCOCC2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)CN1CCOCC1
• InChI: InChI=1S/C20H28FN3O2/c21-18-4-1-16(2-5-18)11-23-12-17-3-6-19(14-23)24(13-17)20(25)15-22-7-9-26-10-8-22/h1-2,4-5,17,19H,3,6-15H2/t17-,19+/m0/s1
• InChIKey: VCINXLZLOKFJHK-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(morpholin-4-yl)ethanone
• 别名: (1S*,5R*)-3-(4-fluorobenzyl)-6-(4-morpholinylacetyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1355343
• LogD (pH = 7.4): 0.81512684
• Log P: 1.3744426
• 摩尔折射率: 99.4633 cm^3
• 极化性: 38.53883 Å^3
• 极化表面积: 36.02 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: 0
• Log P: 1.89
• LOG S: -3.45
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4