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

• ChemBase编号: 706803
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)Cc1c2c(ccc1OC)cccc2
• Canonical SMILES: COc1ccc2c(c1CN1C(=O)NC3(C1=O)CCNCC3)cccc2
• InChI: InChI=1S/C19H21N3O3/c1-25-16-7-6-13-4-2-3-5-14(13)15(16)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: FOMAXCSEGOVUCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.56599
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0176966
• LogD (pH = 7.4): -1.3203541
• Log P: 1.0346736
• 摩尔折射率: 93.665 cm^3
• 极化性: 37.55972 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 2.34
• LOG S: -3.67
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3