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

• ChemBase编号: 790416
• 分子式: C14H25N3O2
• 平均质量: 267.3672
• 单一同位素质量: 267.19467706
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CC)C)CC)C
• Canonical SMILES: CCC(N1CCC2(CC1)C(=O)N(C(=O)N2CC)C)C
• InChI: InChI=1S/C14H25N3O2/c1-5-11(3)16-9-7-14(8-10-16)12(18)15(4)13(19)17(14)6-2/h11H,5-10H2,1-4H3
• InChIKey: KHMKAFBGBAVBEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(butan-2-yl)-1-ethyl-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-3-methyl-8-(sec-butyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-sec-butyl-1-ethyl-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): -2.4650402
• LogD (pH = 7.4): -1.136304
• Log P: 0.90479827
• 摩尔折射率: 74.7704 cm^3
• 极化性: 29.011415 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.94
• LOG S: -1.55
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 1