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

• ChemBase编号: 755553
• 分子式: C27H35N3O3S
• 平均质量: 481.6501
• 单一同位素质量: 481.239913
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCSCC1)CCCOC)Cc1cc2c(cc1)cccc2
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)C1CCSCC1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C27H35N3O3S/c1-33-16-4-13-30-26(32)29(20-21-7-8-22-5-2-3-6-23(22)19-21)25(31)27(30)11-14-28(15-12-27)24-9-17-34-18-10-24/h2-3,5-8,19,24H,4,9-18,20H2,1H3
• InChIKey: GKJORFQZZIDABM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxypropyl)-3-(naphthalen-2-ylmethyl)-8-(thian-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(3-methoxypropyl)-3-(naphthalen-2-ylmethyl)-8-(thian-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(3-methoxypropyl)-3-(2-naphthylmethyl)-8-(tetrahydro-2H-thiopyran-4-yl)-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): -0.57247186
• LogD (pH = 7.4): 0.6485838
• Log P: 2.8316793
• 摩尔折射率: 137.7552 cm^3
• 极化性: 54.6497 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 2.77
• LOG S: -5.04
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6