1-{4-[(2-ethylpyrimidin-4-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-2,2-dimethylpropan-1-one

• ChemBase编号: 702750
• 分子式: C21H35N5O
• 平均质量: 373.5355
• 单一同位素质量: 373.28416077
• SMILES: C12(N(CCN(C1)Cc1nc(ncc1)CC)C)CCN(C(=O)C(C)(C)C)CC2
• Canonical SMILES: CCc1nccc(n1)CN1CCN(C2(C1)CCN(CC2)C(=O)C(C)(C)C)C
• InChI: InChI=1S/C21H35N5O/c1-6-18-22-10-7-17(23-18)15-25-14-13-24(5)21(16-25)8-11-26(12-9-21)19(27)20(2,3)4/h7,10H,6,8-9,11-16H2,1-5H3
• InChIKey: HPELYZOMNBRGPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2-ethylpyrimidin-4-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-2,2-dimethylpropan-1-one
• IUPAC传统名: 1-{4-[(2-ethylpyrimidin-4-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-2,2-dimethylpropan-1-one
• 别名: 9-(2,2-dimethylpropanoyl)-4-[(2-ethylpyrimidin-4-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6563918
• LogD (pH = 7.4): 1.1354933
• Log P: 2.0500681
• 摩尔折射率: 109.3585 cm^3
• 极化性: 42.57032 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.77
• LOG S: -2.58
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4