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

• ChemBase编号: 792906
• 分子式: C29H33N3O4
• 平均质量: 487.59002
• 单一同位素质量: 487.24710655
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(O)ccc1)CCCOC)Cc1cc2c(cc1)cccc2
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc(c1)O)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C29H33N3O4/c1-36-17-5-14-32-28(35)31(21-23-10-11-24-7-2-3-8-25(24)18-23)27(34)29(32)12-15-30(16-13-29)20-22-6-4-9-26(33)19-22/h2-4,6-11,18-19,33H,5,12-17,20-21H2,1H3
• InChIKey: XWOVAZIUXNDFJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-hydroxyphenyl)methyl]-1-(3-methoxypropyl)-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(3-hydroxyphenyl)methyl]-1-(3-methoxypropyl)-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(3-hydroxybenzyl)-1-(3-methoxypropyl)-3-(2-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): 0.75052255
• LogD (pH = 7.4): 2.5191724
• Log P: 3.1879704
• 摩尔折射率: 139.8956 cm^3
• 极化性: 55.1471 Å^3
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.47
• LOG S: -5.15
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 7