1-[(5-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}thiophen-2-yl)methyl]pyrrolidine

• ChemBase编号: 778684
• 分子式: C19H23FN2S
• 平均质量: 330.4627232
• 单一同位素质量: 330.15659797
• SMILES: N1(C(CC1)c1ccc(cc1)F)Cc1sc(cc1)CN1CCCC1
• Canonical SMILES: Fc1ccc(cc1)C1CCN1Cc1ccc(s1)CN1CCCC1
• InChI: InChI=1S/C19H23FN2S/c20-16-5-3-15(4-6-16)19-9-12-22(19)14-18-8-7-17(23-18)13-21-10-1-2-11-21/h3-8,19H,1-2,9-14H2
• InChIKey: FKGQVMVHTWRZLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}thiophen-2-yl)methyl]pyrrolidine
• IUPAC传统名: 1-[(5-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}thiophen-2-yl)methyl]pyrrolidine
• 别名: 1-[(5-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}-2-thienyl)methyl]pyrrolidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.6166837
• LogD (pH = 7.4): 2.3281343
• Log P: 4.1225348
• 摩尔折射率: 94.754 cm^3
• 极化性: 36.384537 Å^3
• 极化表面积: 6.48 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: 2
• 质子供体: 0
• Log P: 2.63
• LOG S: -2.85
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 5