8-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}-1,3-dioxa-8-azaspiro[4.5]decan-2-one

• ChemBase编号: 632718
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: c1(ncc(CN2CCC3(OC(=O)OC3)CC2)cn1)N1CCCC1
• Canonical SMILES: O=C1OCC2(O1)CCN(CC2)Cc1cnc(nc1)N1CCCC1
• InChI: InChI=1S/C16H22N4O3/c21-15-22-12-16(23-15)3-7-19(8-4-16)11-13-9-17-14(18-10-13)20-5-1-2-6-20/h9-10H,1-8,11-12H2
• InChIKey: MWKIKJAMJJHONK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• IUPAC传统名: 8-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• 别名: 8-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.458132
• LogD (pH = 7.4): 0.30913368
• Log P: 1.3144795
• 摩尔折射率: 85.6006 cm^3
• 极化性: 32.616405 Å^3
• 极化表面积: 67.79 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: 6
• 质子供体: 0
• Log P: 0.77
• LOG S: -1.17
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 3