3-{2-[ethyl(3-methylphenyl)amino]ethyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 502547
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)CCN(c1cc(ccc1)C)CC
• Canonical SMILES: CCN(c1cccc(c1)C)CCN1C(=O)NC2(C1=O)CCNCC2
• InChI: InChI=1S/C18H26N4O2/c1-3-21(15-6-4-5-14(2)13-15)11-12-22-16(23)18(20-17(22)24)7-9-19-10-8-18/h4-6,13,19H,3,7-12H2,1-2H3,(H,20,24)
• InChIKey: UVOYFYXDGAQDFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[ethyl(3-methylphenyl)amino]ethyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-{2-[ethyl(3-methylphenyl)amino]ethyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-{2-[ethyl(3-methylphenyl)amino]ethyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.902934
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9455355
• LogD (pH = 7.4): -1.0989949
• Log P: 1.3226978
• 摩尔折射率: 94.4464 cm^3
• 极化性: 35.979992 Å^3
• 极化表面积: 64.68 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: 2
• Log P: 2.46
• LOG S: -3.71
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 5