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

• ChemBase编号: 417349
• 分子式: C24H31N3O4S
• 平均质量: 457.58564
• 单一同位素质量: 457.20352749
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cscc1)CC2)CCc1ccc(cc1)OC)CCOC
• Canonical SMILES: COCCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cscc1)CCc1ccc(cc1)OC
• InChI: InChI=1S/C24H31N3O4S/c1-30-15-14-26-22(28)24(9-12-25(13-10-24)17-20-8-16-32-18-20)27(23(26)29)11-7-19-3-5-21(31-2)6-4-19/h3-6,8,16,18H,7,9-15,17H2,1-2H3
• InChIKey: QMFNCSIIMMEFBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-1-[2-(4-methoxyphenyl)ethyl]-8-(thiophen-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-(2-methoxyethyl)-1-[2-(4-methoxyphenyl)ethyl]-8-(thiophen-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(2-methoxyethyl)-1-[2-(4-methoxyphenyl)ethyl]-8-(3-thienylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.31218168
• LogD (pH = 7.4): 1.4385816
• Log P: 2.5654876
• 摩尔折射率: 124.9231 cm^3
• 极化性: 48.227997 Å^3
• 极化表面积: 62.32 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: 5
• 质子供体: 0
• Log P: 2.76
• LOG S: -3.75
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 7