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

• ChemBase编号: 820043
• 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)Cc1cnccc1)C)C(C)C
• Canonical SMILES: CC(N1C(=O)N(C2(C1=O)CCN(CC2)Cc1cccnc1)C)C
• InChI: InChI=1S/C17H24N4O2/c1-13(2)21-15(22)17(19(3)16(21)23)6-9-20(10-7-17)12-14-5-4-8-18-11-14/h4-5,8,11,13H,6-7,9-10,12H2,1-3H3
• InChIKey: VHKHFHZJZJUGAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(propan-2-yl)-8-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-isopropyl-1-methyl-8-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isopropyl-1-methyl-8-(3-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): -2.1341138
• LogD (pH = 7.4): -0.3598815
• Log P: 0.5322686
• 摩尔折射率: 87.9535 cm^3
• 极化性: 34.01876 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: -1.65
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 2