(1S,5R)-3-[(4-fluorophenyl)methyl]-6-(morpholine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 535547
• 分子式: C19H26FN3O2
• 平均质量: 347.4270432
• 单一同位素质量: 347.20090531
• SMILES: N1(C(=O)N2CCOCC2)[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)N1CCOCC1
• InChI: InChI=1S/C19H26FN3O2/c20-17-4-1-15(2-5-17)11-21-12-16-3-6-18(14-21)23(13-16)19(24)22-7-9-25-10-8-22/h1-2,4-5,16,18H,3,6-14H2/t16-,18+/m0/s1
• InChIKey: LCZWOUPGLUESNW-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-fluorophenyl)methyl]-6-(morpholine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(4-fluorophenyl)methyl]-6-(morpholine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(4-fluorobenzyl)-6-(4-morpholinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6288299
• LogD (pH = 7.4): 1.0890049
• Log P: 1.5967507
• 摩尔折射率: 94.5044 cm^3
• 极化性: 36.32086 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.88
• LOG S: -3.34
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 2