3-methyl-8-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 613406
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1nc(ncc1)C(C)C)CCC2)C
• Canonical SMILES: CN1CC2(OC1=O)CCCN(CC2)Cc1ccnc(n1)C(C)C
• InChI: InChI=1S/C17H26N4O2/c1-13(2)15-18-8-5-14(19-15)11-21-9-4-6-17(7-10-21)12-20(3)16(22)23-17/h5,8,13H,4,6-7,9-12H2,1-3H3
• InChIKey: HYXGWEVSNIKSIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-[(2-isopropylpyrimidin-4-yl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[(2-isopropyl-4-pyrimidinyl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.03171852
• LogD (pH = 7.4): 1.57796
• Log P: 1.893165
• 摩尔折射率: 88.4797 cm^3
• 极化性: 34.377316 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.7
• LOG S: -1.11
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3