1-({2-methoxy-5-[(3-phenoxyazetidin-1-yl)methyl]phenyl}methyl)pyrrolidine

• ChemBase编号: 323852
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: N1(CC(C1)Oc1ccccc1)Cc1cc(CN2CCCC2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1CN1CCCC1)CN1CC(C1)Oc1ccccc1
• InChI: InChI=1S/C22H28N2O2/c1-25-22-10-9-18(13-19(22)15-23-11-5-6-12-23)14-24-16-21(17-24)26-20-7-3-2-4-8-20/h2-4,7-10,13,21H,5-6,11-12,14-17H2,1H3
• InChIKey: CCIMCKHWEASLFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({2-methoxy-5-[(3-phenoxyazetidin-1-yl)methyl]phenyl}methyl)pyrrolidine
• IUPAC传统名: 1-({2-methoxy-5-[(3-phenoxyazetidin-1-yl)methyl]phenyl}methyl)pyrrolidine
• 别名: 1-{2-methoxy-5-[(3-phenoxyazetidin-1-yl)methyl]benzyl}pyrrolidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.02678128
• LogD (pH = 7.4): 2.379089
• Log P: 3.6364572
• 摩尔折射率: 105.401 cm^3
• 极化性: 41.303856 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.99
• LOG S: -3.32
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7