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

• ChemBase编号: 507712
• 分子式: C13H23N3O2
• 平均质量: 253.34062
• 单一同位素质量: 253.17902699
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(C)C)CC)C
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)C(C)C)C
• InChI: InChI=1S/C13H23N3O2/c1-5-16-12(18)14(4)11(17)13(16)6-8-15(9-7-13)10(2)3/h10H,5-9H2,1-4H3
• InChIKey: FOYZYCCUXLAALI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-methyl-8-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-8-isopropyl-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-8-isopropyl-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.8808339
• LogD (pH = 7.4): -1.3554631
• Log P: 0.38227588
• 摩尔折射率: 70.2464 cm^3
• 极化性: 27.174583 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.24
• LOG S: -1.04
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 0