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

• ChemBase编号: 817332
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: N1(C(c2ncccc2)CCC1)Cc1nc(C(=O)OC)ccc1
• Canonical SMILES: COC(=O)c1cccc(n1)CN1CCCC1c1ccccn1
• InChI: InChI=1S/C17H19N3O2/c1-22-17(21)15-8-4-6-13(19-15)12-20-11-5-9-16(20)14-7-2-3-10-18-14/h2-4,6-8,10,16H,5,9,11-12H2,1H3
• InChIKey: RRDMTSIGKHHWHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}pyridine-2-carboxylate
• IUPAC传统名: methyl 6-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}pyridine-2-carboxylate
• 别名: methyl 6-[(2-pyridin-2-ylpyrrolidin-1-yl)methyl]pyridine-2-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5392699
• LogD (pH = 7.4): 2.1560276
• Log P: 2.1737957
• 摩尔折射率: 82.7947 cm^3
• 极化性: 32.550907 Å^3
• 极化表面积: 55.32 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: 5
• 质子供体: 0
• Log P: 0.42
• LOG S: 0.53
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5