7-methyl-2-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 831529
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: C12(C(=O)N(CCC2)C)CN(Cc2cnc(nc2)N2CCOCC2)CC1
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)Cc1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C18H27N5O2/c1-21-5-2-3-18(16(21)24)4-6-22(14-18)13-15-11-19-17(20-12-15)23-7-9-25-10-8-23/h11-12H,2-10,13-14H2,1H3
• InChIKey: RUPCUKPHRILDOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-methyl-2-{[2-(4-morpholinyl)-5-pyrimidinyl]methyl}-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.519822
• LogD (pH = 7.4): -0.8169539
• Log P: 0.5113707
• 摩尔折射率: 97.327 cm^3
• 极化性: 36.71635 Å^3
• 极化表面积: 61.8 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: 0
• Log P: 0.18
• LOG S: -3.18
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3