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

• ChemBase编号: 428974
• 分子式: C30H35N3O3
• 平均质量: 485.6172
• 单一同位素质量: 485.267842
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(cc1)C)CCCOC)Cc1cc2c(cc1)cccc2
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)C)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C30H35N3O3/c1-23-8-10-24(11-9-23)21-31-17-14-30(15-18-31)28(34)32(29(35)33(30)16-5-19-36-2)22-25-12-13-26-6-3-4-7-27(26)20-25/h3-4,6-13,20H,5,14-19,21-22H2,1-2H3
• InChIKey: WPJWIQLDAPIWNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1376498
• LogD (pH = 7.4): 2.817359
• Log P: 4.2169137
• 摩尔折射率: 142.9559 cm^3
• 极化性: 56.32922 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 4.64
• LOG S: -5.48
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7