8-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 514998
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c1(ncc(CN2CCC3(CC(=O)NC3)CC2)cn1)N1CCOCC1
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)Cc1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C17H25N5O2/c23-15-9-17(13-20-15)1-3-21(4-2-17)12-14-10-18-16(19-11-14)22-5-7-24-8-6-22/h10-11H,1-9,12-13H2,(H,20,23)
• InChIKey: ZRQOIGGRYFFUJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-{[2-(4-morpholinyl)-5-pyrimidinyl]methyl}-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.010288
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.62207
• LogD (pH = 7.4): -0.86741006
• Log P: -0.22423974
• 摩尔折射率: 92.3785 cm^3
• 极化性: 34.880264 Å^3
• 极化表面积: 70.59 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: 5
• 质子供体: 1
• Log P: -1.02
• LOG S: -2.06
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 3