1-(3-methoxypropyl)-8-[1-(methylsulfanyl)propan-2-yl]-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 536465
• 分子式: C26H35N3O3S
• 平均质量: 469.6394
• 单一同位素质量: 469.239913
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CSC)C)CCCOC)Cc1cc2c(cc1)cccc2
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)C(CSC)C)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C26H35N3O3S/c1-20(19-33-3)27-14-11-26(12-15-27)24(30)28(25(31)29(26)13-6-16-32-2)18-21-9-10-22-7-4-5-8-23(22)17-21/h4-5,7-10,17,20H,6,11-16,18-19H2,1-3H3
• InChIKey: IJNBIGCZNMEVHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxypropyl)-8-[1-(methylsulfanyl)propan-2-yl]-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(3-methoxypropyl)-8-[1-(methylsulfanyl)propan-2-yl]-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(3-methoxypropyl)-8-[1-methyl-2-(methylthio)ethyl]-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): -0.07869715
• LogD (pH = 7.4): 1.4420614
• Log P: 3.1879632
• 摩尔折射率: 134.8468 cm^3
• 极化性: 53.53792 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.37
• LOG S: -4.41
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7