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

• ChemBase编号: 494184
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)Cc1c2c(ccc1C)cccc2
• Canonical SMILES: O=C1NC2(C(=O)N1Cc1c(C)ccc3c1cccc3)CCNCC2
• InChI: InChI=1S/C19H21N3O2/c1-13-6-7-14-4-2-3-5-15(14)16(13)12-22-17(23)19(21-18(22)24)8-10-20-11-9-19/h2-7,20H,8-12H2,1H3,(H,21,24)
• InChIKey: RUHSLIMPPAROSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.807746
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3466095
• LogD (pH = 7.4): -0.6493223
• Log P: 1.7559905
• 摩尔折射率: 92.243 cm^3
• 极化性: 36.816143 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 2.88
• LOG S: -4.02
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 2