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

• ChemBase编号: 391191
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CC)C)C)CCc1ccccc1
• Canonical SMILES: CCC(N1CCC2(CC1)N(C)C(=O)N(C2=O)CCc1ccccc1)C
• InChI: InChI=1S/C20H29N3O2/c1-4-16(2)22-14-11-20(12-15-22)18(24)23(19(25)21(20)3)13-10-17-8-6-5-7-9-17/h5-9,16H,4,10-15H2,1-3H3
• InChIKey: VJAJYSRSEUGXQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(butan-2-yl)-1-methyl-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-methyl-3-(2-phenylethyl)-8-(sec-butyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-sec-butyl-1-methyl-3-(2-phenylethyl)-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): -0.827063
• LogD (pH = 7.4): 0.44857225
• Log P: 2.5611246
• 摩尔折射率: 99.3894 cm^3
• 极化性: 38.594765 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.5
• LOG S: -3.33
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4