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

• ChemBase编号: 611300
• 分子式: C24H29N3O2S
• 平均质量: 423.57096
• 单一同位素质量: 423.19804818
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCSC1)CC)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)C1CSCC1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C24H29N3O2S/c1-2-27-23(29)26(16-19-8-5-7-18-6-3-4-9-21(18)19)22(28)24(27)11-13-25(14-12-24)20-10-15-30-17-20/h3-9,20H,2,10-17H2,1H3
• InChIKey: RDDPUAOUOVXEBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(naphthalen-1-ylmethyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-3-(naphthalen-1-ylmethyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-3-(1-naphthylmethyl)-8-(tetrahydro-3-thienyl)-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): -0.27003208
• LogD (pH = 7.4): 1.2946484
• Log P: 2.9596357
• 摩尔折射率: 121.8835 cm^3
• 极化性: 48.44112 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: 2.83
• LOG S: -4.5
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3