1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 621788
• 分子式: C22H31N3O4S
• 平均质量: 433.56424
• 单一同位素质量: 433.20352749
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCSC1)CCOC)Cc1cc(OC)ccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)C1CSCC1)Cc1cccc(c1)OC
• InChI: InChI=1S/C22H31N3O4S/c1-28-12-11-25-21(27)24(15-17-4-3-5-19(14-17)29-2)20(26)22(25)7-9-23(10-8-22)18-6-13-30-16-18/h3-5,14,18H,6-13,15-16H2,1-2H3
• InChIKey: OJJANRHJSYPFQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(3-methoxybenzyl)-1-(2-methoxyethyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.820963
• LogD (pH = 7.4): -0.25628194
• Log P: 1.4087043
• 摩尔折射率: 118.1914 cm^3
• 极化性: 45.997456 Å^3
• 极化表面积: 62.32 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: 5
• 质子供体: 0
• Log P: 1.28
• LOG S: -2.85
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5