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

• ChemBase编号: 370026
• 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)CC(CC)C)CC(C)C)Cc1ncccc1
• Canonical SMILES: CCC(CN1CCC2(CC1)N(CC(C)C)C(=O)N(C2=O)Cc1ccccn1)C
• InChI: InChI=1S/C22H34N4O2/c1-5-18(4)15-24-12-9-22(10-13-24)20(27)25(16-19-8-6-7-11-23-19)21(28)26(22)14-17(2)3/h6-8,11,17-18H,5,9-10,12-16H2,1-4H3
• InChIKey: SWWVXUHVHCDFAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-methylbutyl)-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(2-methylbutyl)-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-isobutyl-8-(2-methylbutyl)-3-(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): -0.6696946
• LogD (pH = 7.4): 0.4748914
• Log P: 2.7735326
• 摩尔折射率: 110.3533 cm^3
• 极化性: 43.219086 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: 2.75
• LOG S: -3.4
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5