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

• ChemBase编号: 764013
• 分子式: C18H26FN3O
• 平均质量: 319.4169432
• 单一同位素质量: 319.20599069
• SMILES: N1(C(=O)NCc2c(F)cccc2)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)NCc1ccccc1F
• InChI: InChI=1S/C18H26FN3O/c1-2-9-21-11-14-7-8-16(21)13-22(12-14)18(23)20-10-15-5-3-4-6-17(15)19/h3-6,14,16H,2,7-13H2,1H3,(H,20,23)/t14-,16-/m1/s1
• InChIKey: HSOGHLQQEYUBHW-GDBMZVCRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.674582
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.75931036
• LogD (pH = 7.4): 0.8047808
• Log P: 2.4709055
• 摩尔折射率: 89.8058 cm^3
• 极化性: 34.493088 Å^3
• 极化表面积: 35.58 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: 2
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.14
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4