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

• ChemBase编号: 514191
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(C)C)CC)Cc1ncccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)C(C)C)Cc1ccccn1
• InChI: InChI=1S/C18H26N4O2/c1-4-22-17(24)21(13-15-7-5-6-10-19-15)16(23)18(22)8-11-20(12-9-18)14(2)3/h5-7,10,14H,4,8-9,11-13H2,1-3H3
• InChIKey: KLTOAXFODNIRFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-8-(propan-2-yl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-8-isopropyl-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-8-isopropyl-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): -2.3096454
• LogD (pH = 7.4): -0.7674099
• Log P: 0.97054845
• 摩尔折射率: 92.1799 cm^3
• 极化性: 35.85812 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.51
• LOG S: -2.15
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 2