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

• ChemBase编号: 571039
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)CCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCN1C(=O)NC2(C1=O)CCNCC2
• InChI: InChI=1S/C16H21N3O3/c1-22-13-4-2-3-12(11-13)5-10-19-14(20)16(18-15(19)21)6-8-17-9-7-16/h2-4,11,17H,5-10H2,1H3,(H,18,21)
• InChIKey: HIJIXMTXCHLOMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.51742
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7185092
• LogD (pH = 7.4): -2.0211377
• Log P: 0.31753168
• 摩尔折射率: 81.9698 cm^3
• 极化性: 31.921875 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 1.47
• LOG S: -2.67
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4