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

• ChemBase编号: 378573
• 分子式: C23H29N3O4S
• 平均质量: 443.55906
• 单一同位素质量: 443.18787742
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1sccc1)CC2)CCOC)Cc1cc(OC)ccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccs1)Cc1cccc(c1)OC
• InChI: InChI=1S/C23H29N3O4S/c1-29-13-12-26-22(28)25(16-18-5-3-6-19(15-18)30-2)21(27)23(26)8-10-24(11-9-23)17-20-7-4-14-31-20/h3-7,14-15H,8-13,16-17H2,1-2H3
• InChIKey: RFKJJGPQUBNUJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-8-(thiophen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-8-(thiophen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(3-methoxybenzyl)-1-(2-methoxyethyl)-8-(2-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): -0.63081247
• LogD (pH = 7.4): 1.0681175
• Log P: 2.4092658
• 摩尔折射率: 119.9522 cm^3
• 极化性: 46.39215 Å^3
• 极化表面积: 62.32 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: 5
• 质子供体: 0
• Log P: 2.39
• LOG S: -2.83
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6