2-{3-[2-(pyridin-4-yl)pyridin-4-yl]pyrrolidin-1-yl}acetic acid

• ChemBase编号: 665654
• 分子式: C16H17N3O2
• 平均质量: 283.32508
• 单一同位素质量: 283.1320768
• SMILES: N1(CC(c2cc(ncc2)c2ccncc2)CC1)CC(=O)O
• Canonical SMILES: OC(=O)CN1CCC(C1)c1ccnc(c1)c1ccncc1
• InChI: InChI=1S/C16H17N3O2/c20-16(21)11-19-8-4-14(10-19)13-3-7-18-15(9-13)12-1-5-17-6-2-12/h1-3,5-7,9,14H,4,8,10-11H2,(H,20,21)
• InChIKey: YJTIFDJPWQNSOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[2-(pyridin-4-yl)pyridin-4-yl]pyrrolidin-1-yl}acetic acid
• IUPAC传统名: {3-[2-(pyridin-4-yl)pyridin-4-yl]pyrrolidin-1-yl}acetic acid
• 别名: [3-(2,4'-bipyridin-4-yl)pyrrolidin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.3985912
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6009834
• LogD (pH = 7.4): -1.5613127
• Log P: -1.561779
• 摩尔折射率: 78.6307 cm^3
• 极化性: 31.760206 Å^3
• 极化表面积: 66.32 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: 5
• 质子供体: 1
• Log P: -1.08
• LOG S: -2.41
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4