1-methyl-3-(propan-2-yl)-8-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 621074
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ncccc1)C)C(C)C
• Canonical SMILES: CC(N1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccccn1)C)C
• InChI: InChI=1S/C17H24N4O2/c1-13(2)21-15(22)17(19(3)16(21)23)7-10-20(11-8-17)12-14-6-4-5-9-18-14/h4-6,9,13H,7-8,10-12H2,1-3H3
• InChIKey: BDJITFUGQGELOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(propan-2-yl)-8-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-isopropyl-1-methyl-8-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isopropyl-1-methyl-8-(2-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3519747
• LogD (pH = 7.4): 0.27410036
• Log P: 0.6137405
• 摩尔折射率: 87.4313 cm^3
• 极化性: 34.01959 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: 0.17
• LOG S: -1.95
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 2