(1R,5R)-N-[(4-fluorophenyl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 789191
• 分子式: C18H26FN3O2
• 平均质量: 335.4163432
• 单一同位素质量: 335.20090531
• SMILES: N1(C(=O)NCc2ccc(F)cc2)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C18H26FN3O2/c1-24-9-8-21-11-15-4-7-17(21)13-22(12-15)18(23)20-10-14-2-5-16(19)6-3-14/h2-3,5-6,15,17H,4,7-13H2,1H3,(H,20,23)/t15-,17-/m1/s1
• InChIKey: XTXYYSWXZVYCTG-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N-[(4-fluorophenyl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-N-[(4-fluorophenyl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-N-(4-fluorobenzyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.584001
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2479424
• LogD (pH = 7.4): 0.51695377
• Log P: 1.5445997
• 摩尔折射率: 91.5767 cm^3
• 极化性: 35.205227 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 1.74
• LOG S: -3.13
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5