2-methoxy-1-(1-methyl-4-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}-1,4,9-triazaspiro[5.5]undecan-9-yl)ethan-1-one

• ChemBase编号: 737252
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: C12(N(CCN(C1)Cc1cnc(nc1)C(C)C)C)CCN(C(=O)COC)CC2
• Canonical SMILES: COCC(=O)N1CCC2(CC1)CN(CCN2C)Cc1cnc(nc1)C(C)C
• InChI: InChI=1S/C20H33N5O2/c1-16(2)19-21-11-17(12-22-19)13-24-10-9-23(3)20(15-24)5-7-25(8-6-20)18(26)14-27-4/h11-12,16H,5-10,13-15H2,1-4H3
• InChIKey: NKYNDTLWSGPPNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-(1-methyl-4-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}-1,4,9-triazaspiro[5.5]undecan-9-yl)ethan-1-one
• IUPAC传统名: 1-{4-[(2-isopropylpyrimidin-5-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-2-methoxyethanone
• 别名: 4-[(2-isopropylpyrimidin-5-yl)methyl]-9-(methoxyacetyl)-1-methyl-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• Acid pKa: 19.835945
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.3606522
• LogD (pH = 7.4): -0.5697576
• Log P: 0.42250368
• 摩尔折射率: 107.2062 cm^3
• 极化性: 41.42235 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.27
• LOG S: -3.02
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5