8-[(3-hydroxyphenyl)methyl]-1-(2-methoxyethyl)-3-(naphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 560651
• 分子式: C28H31N3O4
• 平均质量: 473.56344
• 单一同位素质量: 473.23145649
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(O)ccc1)CCOC)Cc1c2c(ccc1)cccc2
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc(c1)O)Cc1cccc2c1cccc2
• InChI: InChI=1S/C28H31N3O4/c1-35-17-16-31-27(34)30(20-23-9-5-8-22-7-2-3-11-25(22)23)26(33)28(31)12-14-29(15-13-28)19-21-6-4-10-24(32)18-21/h2-11,18,32H,12-17,19-20H2,1H3
• InChIKey: GCELNYZBCBICBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-hydroxyphenyl)methyl]-1-(2-methoxyethyl)-3-(naphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(3-hydroxyphenyl)methyl]-1-(2-methoxyethyl)-3-(naphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(3-hydroxybenzyl)-1-(2-methoxyethyl)-3-(1-naphthylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.453719
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.69056374
• LogD (pH = 7.4): 2.4592135
• Log P: 3.1280107
• 摩尔折射率: 135.0302 cm^3
• 极化性: 53.304123 Å^3
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.33
• LOG S: -4.43
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 6