1-(2-methoxyethyl)-3-(2-phenylethyl)-8-(thiophen-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 518860
• 分子式: C23H29N3O3S
• 平均质量: 427.55966
• 单一同位素质量: 427.1929628
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cscc1)CC2)CCOC)CCc1ccccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cscc1)CCc1ccccc1
• InChI: InChI=1S/C23H29N3O3S/c1-29-15-14-26-22(28)25(11-7-19-5-3-2-4-6-19)21(27)23(26)9-12-24(13-10-23)17-20-8-16-30-18-20/h2-6,8,16,18H,7,9-15,17H2,1H3
• InChIKey: ZBASOSSHNRFWMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-3-(2-phenylethyl)-8-(thiophen-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-3-(2-phenylethyl)-8-(thiophen-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(2-methoxyethyl)-3-(2-phenylethyl)-8-(3-thienylmethyl)-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): -0.1545097
• LogD (pH = 7.4): 1.5962538
• Log P: 2.7231588
• 摩尔折射率: 118.4599 cm^3
• 极化性: 45.697323 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: 2.84
• LOG S: -3.75
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7