1-(4-{[6-(dimethylamino)pyridin-3-yl]methyl}-1-methyl-1,4,9-triazaspiro[5.5]undecan-9-yl)-2-methoxyethan-1-one

• ChemBase编号: 754995
• 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(N(C)C)cc1)C)CCN(C(=O)COC)CC2
• Canonical SMILES: COCC(=O)N1CCC2(CC1)CN(CCN2C)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C20H33N5O2/c1-22(2)18-6-5-17(13-21-18)14-24-12-11-23(3)20(16-24)7-9-25(10-8-20)19(26)15-27-4/h5-6,13H,7-12,14-16H2,1-4H3
• InChIKey: LWCREUYUMVDXJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[6-(dimethylamino)pyridin-3-yl]methyl}-1-methyl-1,4,9-triazaspiro[5.5]undecan-9-yl)-2-methoxyethan-1-one
• IUPAC传统名: 1-(4-{[6-(dimethylamino)pyridin-3-yl]methyl}-1-methyl-1,4,9-triazaspiro[5.5]undecan-9-yl)-2-methoxyethanone
• 别名: 5-{[9-(methoxyacetyl)-1-methyl-1,4,9-triazaspiro[5.5]undec-4-yl]methyl}-N,N-dimethylpyridin-2-amine

理论计算性质

JChem

• 极化性: 41.686115 Å^3
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 19.835945
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.7828393
• LogD (pH = 7.4): -0.9784685
• Log P: 0.24993876
• 摩尔折射率: 109.3013 cm^3

Provided by Chembridge

• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 0.31
• LOG S: -3.51