methyl 2-{1-[6-(methoxymethyl)pyrimidin-4-yl]pyrrolidin-3-yl}acetate

• ChemBase编号: 609381
• 分子式: C13H19N3O3
• 平均质量: 265.30826
• 单一同位素质量: 265.14264148
• SMILES: N1(c2cc(ncn2)COC)CC(CC(=O)OC)CC1
• Canonical SMILES: COCc1ncnc(c1)N1CCC(C1)CC(=O)OC
• InChI: InChI=1S/C13H19N3O3/c1-18-8-11-6-12(15-9-14-11)16-4-3-10(7-16)5-13(17)19-2/h6,9-10H,3-5,7-8H2,1-2H3
• InChIKey: XOVHBKUSFAUKOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{1-[6-(methoxymethyl)pyrimidin-4-yl]pyrrolidin-3-yl}acetate
• IUPAC传统名: methyl 2-{1-[6-(methoxymethyl)pyrimidin-4-yl]pyrrolidin-3-yl}acetate
• 别名: methyl {1-[6-(methoxymethyl)pyrimidin-4-yl]pyrrolidin-3-yl}acetate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.73784775
• LogD (pH = 7.4): 0.75031537
• Log P: 0.7504767
• 摩尔折射率: 71.5574 cm^3
• 极化性: 27.017706 Å^3
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.09
• LOG S: -1.76
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 6