N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-1-azabicyclo[2.2.2]octan-3-amine

• ChemBase编号: 388554
• 分子式: C19H21F2N3O
• 平均质量: 345.3863464
• 单一同位素质量: 345.16526875
• SMILES: c1(c(CNC2CN3CCC2CC3)cccn1)Oc1cc(c(cc1)F)F
• Canonical SMILES: Fc1ccc(cc1F)Oc1ncccc1CNC1CN2CCC1CC2
• InChI: InChI=1S/C19H21F2N3O/c20-16-4-3-15(10-17(16)21)25-19-14(2-1-7-22-19)11-23-18-12-24-8-5-13(18)6-9-24/h1-4,7,10,13,18,23H,5-6,8-9,11-12H2
• InChIKey: KVCIFETYQZWLNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-1-azabicyclo[2.2.2]octan-3-amine
• IUPAC传统名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-1-azabicyclo[2.2.2]octan-3-amine
• 别名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}quinuclidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.048057385
• LogD (pH = 7.4): 1.5002058
• Log P: 3.0697198
• 摩尔折射率: 92.1065 cm^3
• 极化性: 35.412567 Å^3
• 极化表面积: 37.39 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: 4
• 质子供体: 1
• Log P: 2.99
• LOG S: -3.26
• 极化表面积: 37.39 Å^2
• 可自由旋转的化学键: 5