1-(3-methylbutyl)-3-(2-methylpropyl)-8-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 764371
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccncc1)CCC(C)C)CC(C)C
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccncc1)CC(C)C)C
• InChI: InChI=1S/C22H34N4O2/c1-17(2)7-12-26-21(28)25(15-18(3)4)20(27)22(26)8-13-24(14-9-22)16-19-5-10-23-11-6-19/h5-6,10-11,17-18H,7-9,12-16H2,1-4H3
• InChIKey: DHYIQZJKJNJHOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylbutyl)-3-(2-methylpropyl)-8-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(3-methylbutyl)-3-(2-methylpropyl)-8-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isobutyl-1-(3-methylbutyl)-8-(4-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): -0.094115496
• LogD (pH = 7.4): 1.68086
• Log P: 2.614107
• 摩尔折射率: 110.9525 cm^3
• 极化性: 43.218105 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.77
• LOG S: -3.18
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5