8-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 686794
• 分子式: C25H29N3O4
• 平均质量: 435.51546
• 单一同位素质量: 435.21580642
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc2c(OCC2)cc1)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc2c(c1)CCO2)C
• InChI: InChI=1S/C25H29N3O4/c1-26-24(30)28(17-18-3-6-21(31-2)7-4-18)23(29)25(26)10-12-27(13-11-25)16-19-5-8-22-20(15-19)9-14-32-22/h3-8,15H,9-14,16-17H2,1-2H3
• InChIKey: CGHCKDYKYRZLCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-(4-methoxybenzyl)-1-methyl-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): -0.49700633
• LogD (pH = 7.4): 1.2431161
• Log P: 2.4255772
• 摩尔折射率: 121.7916 cm^3
• 极化性: 46.892403 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.57
• LOG S: -3.61
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 4