1,3-dimethyl-8-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 708568
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cnc(nc1)c1ncccc1)CC2)C)C
• Canonical SMILES: O=C1N(C)C(=O)C2(N1C)CCN(CC2)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C19H22N6O2/c1-23-17(26)19(24(2)18(23)27)6-9-25(10-7-19)13-14-11-21-16(22-12-14)15-5-3-4-8-20-15/h3-5,8,11-12H,6-7,9-10,13H2,1-2H3
• InChIKey: LWVRGMJUMPNMBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-8-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1,3-dimethyl-8-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1,3-dimethyl-8-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.9699537
• LogD (pH = 7.4): -0.18907999
• Log P: 0.55394053
• 摩尔折射率: 110.4895 cm^3
• 极化性: 38.834805 Å^3
• 极化表面积: 82.53 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: 6
• 质子供体: 0
• Log P: -0.04
• LOG S: -3.15
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 3