3-methyl-7-[6-(piperidin-1-yl)pyrimidin-4-yl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 538320
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: C1(=O)N(CC2(O1)CN(c1cc(N3CCCCC3)ncn1)CCC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCCN(C2)c1ncnc(c1)N1CCCCC1
• InChI: InChI=1S/C17H25N5O2/c1-20-11-17(24-16(20)23)6-5-9-22(12-17)15-10-14(18-13-19-15)21-7-3-2-4-8-21/h10,13H,2-9,11-12H2,1H3
• InChIKey: PDWCAINUKRIRSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-[6-(piperidin-1-yl)pyrimidin-4-yl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-7-[6-(piperidin-1-yl)pyrimidin-4-yl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-7-[6-(1-piperidinyl)-4-pyrimidinyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.030132
• LogD (pH = 7.4): 2.2560232
• Log P: 2.3877428
• 摩尔折射率: 93.3942 cm^3
• 极化性: 34.498096 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.69
• LOG S: -3.06
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 2