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

• ChemBase编号: 780384
• 分子式: C25H31N3O2S
• 平均质量: 437.59754
• 单一同位素质量: 437.21369825
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCSCC1)CC)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)C1CCSCC1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C25H31N3O2S/c1-2-28-24(30)27(18-20-8-5-7-19-6-3-4-9-22(19)20)23(29)25(28)12-14-26(15-13-25)21-10-16-31-17-11-21/h3-9,21H,2,10-18H2,1H3
• InChIKey: AYFUHXAXCFSYOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(naphthalen-1-ylmethyl)-8-(thian-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-3-(naphthalen-1-ylmethyl)-8-(thian-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-3-(1-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: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.22864814
• LogD (pH = 7.4): 0.99240744
• Log P: 3.175503
• 摩尔折射率: 126.5949 cm^3
• 极化性: 50.285282 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.93
• LOG S: -4.84
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3