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

• ChemBase编号: 819521
• 分子式: C27H29N3O3
• 平均质量: 443.53746
• 单一同位素质量: 443.2208918
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(O)ccc1)CC)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc(c1)O)Cc1cccc2c1cccc2
• InChI: InChI=1S/C27H29N3O3/c1-2-30-26(33)29(19-22-10-6-9-21-8-3-4-12-24(21)22)25(32)27(30)13-15-28(16-14-27)18-20-7-5-11-23(31)17-20/h3-12,17,31H,2,13-16,18-19H2,1H3
• InChIKey: WSHUFUHLILEUJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-8-[(3-hydroxyphenyl)methyl]-3-(naphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-8-[(3-hydroxyphenyl)methyl]-3-(naphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-8-(3-hydroxybenzyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0943462
• LogD (pH = 7.4): 2.8629959
• Log P: 3.531794
• 摩尔折射率: 128.7353 cm^3
• 极化性: 50.78319 Å^3
• 极化表面积: 64.09 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: 4
• 质子供体: 1
• Log P: 3.63
• LOG S: -4.82
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4