2-methyl-6-{[3-(pyrrolidin-1-yl)pyrrolidin-1-yl]methyl}pyridine

• ChemBase编号: 452048
• 分子式: C15H23N3
• 平均质量: 245.36322
• 单一同位素质量: 245.18919775
• SMILES: N1(CC(N2CCCC2)CC1)Cc1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)CN1CCC(C1)N1CCCC1
• InChI: InChI=1S/C15H23N3/c1-13-5-4-6-14(16-13)11-17-10-7-15(12-17)18-8-2-3-9-18/h4-6,15H,2-3,7-12H2,1H3
• InChIKey: AKEJUTKSCGKCMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{[3-(pyrrolidin-1-yl)pyrrolidin-1-yl]methyl}pyridine
• IUPAC传统名: 2-methyl-6-{[3-(pyrrolidin-1-yl)pyrrolidin-1-yl]methyl}pyridine
• 别名: 1'-[(6-methylpyridin-2-yl)methyl]-1,3'-bipyrrolidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.1999574
• LogD (pH = 7.4): -0.885867
• Log P: 1.282456
• 摩尔折射率: 74.6398 cm^3
• 极化性: 29.384829 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.71
• LOG S: 0.61
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 3