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

• ChemBase编号: 631638
• 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)C(C)C)CC(C)C)CCCc1cnccc1
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)C(C)C)CCCc1cccnc1)C
• InChI: InChI=1S/C22H34N4O2/c1-17(2)16-26-21(28)25(12-6-8-19-7-5-11-23-15-19)20(27)22(26)9-13-24(14-10-22)18(3)4/h5,7,11,15,17-18H,6,8-10,12-14,16H2,1-4H3
• InChIKey: FNIHOHHBWUXPFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-8-(propan-2-yl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-isopropyl-1-(2-methylpropyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-isobutyl-8-isopropyl-3-[3-(3-pyridinyl)propyl]-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): -0.845763
• LogD (pH = 7.4): 0.7707319
• Log P: 2.5098016
• 摩尔折射率: 111.0537 cm^3
• 极化性: 43.220383 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: 2.14
• LOG S: -3.31
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5