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

• ChemBase编号: 337618
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: C1(=O)N(CC2(O1)CN(c1cc(N3CCC(CC3)O)ncn1)CCC2)C
• Canonical SMILES: OC1CCN(CC1)c1ncnc(c1)N1CCCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C17H25N5O3/c1-20-10-17(25-16(20)24)5-2-6-22(11-17)15-9-14(18-12-19-15)21-7-3-13(23)4-8-21/h9,12-13,23H,2-8,10-11H2,1H3
• InChIKey: JNLYRMOBLSAINV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5008349
• LogD (pH = 7.4): 0.7241893
• Log P: 0.85543615
• 摩尔折射率: 94.9765 cm^3
• 极化性: 35.15442 Å^3
• 极化表面积: 82.03 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: 5
• 质子供体: 1
• Log P: 0.16
• LOG S: -3.18
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 2