7-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 794591
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: C1(=O)OC2(CN(Cc3cnc(nc3)c3ncccc3)CCC2)CN1
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C17H19N5O2/c23-16-21-11-17(24-16)5-3-7-22(12-17)10-13-8-19-15(20-9-13)14-4-1-2-6-18-14/h1-2,4,6,8-9H,3,5,7,10-12H2,(H,21,23)
• InChIKey: ADNFQDJTDJPJLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-{[2-(2-pyridinyl)-5-pyrimidinyl]methyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 12.867631
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0642418
• LogD (pH = 7.4): 0.6776792
• Log P: 1.2364663
• 摩尔折射率: 98.2962 cm^3
• 极化性: 34.63079 Å^3
• 极化表面积: 80.24 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: 1
• Log P: 0.96
• LOG S: -1.39
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 3