3-methyl-8-[4-(pyridin-4-yl)pyrimidin-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 728053
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: C1(=O)N(CC2(O1)CCN(c1nc(c3ccncc3)ccn1)CC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCN(CC2)c1nccc(n1)c1ccncc1
• InChI: InChI=1S/C17H19N5O2/c1-21-12-17(24-16(21)23)5-10-22(11-6-17)15-19-9-4-14(20-15)13-2-7-18-8-3-13/h2-4,7-9H,5-6,10-12H2,1H3
• InChIKey: UXMZTIFUQMESGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-[4-(pyridin-4-yl)pyrimidin-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-8-[4-(pyridin-4-yl)pyrimidin-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-8-[4-(4-pyridinyl)-2-pyrimidinyl]-1-oxa-3,8-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): 1.2571305
• LogD (pH = 7.4): 1.2769458
• Log P: 1.2772039
• 摩尔折射率: 88.9707 cm^3
• 极化性: 34.906803 Å^3
• 极化表面积: 71.45 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: 0
• Log P: 1.83
• LOG S: -3.47
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 2