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

• ChemBase编号: 673311
• 分子式: C27H33N3O5
• 平均质量: 479.56802
• 单一同位素质量: 479.24202117
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc2c(OCC2)cc1)CCOC)Cc1cc(OC)ccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc2c(c1)CCO2)Cc1cccc(c1)OC
• InChI: InChI=1S/C27H33N3O5/c1-33-15-13-30-26(32)29(19-20-4-3-5-23(17-20)34-2)25(31)27(30)9-11-28(12-10-27)18-21-6-7-24-22(16-21)8-14-35-24/h3-7,16-17H,8-15,18-19H2,1-2H3
• InChIKey: FRXQNSAYOGARKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-(3-methoxybenzyl)-1-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.51964617
• LogD (pH = 7.4): 1.2265413
• Log P: 2.3786016
• 摩尔折射率: 132.8351 cm^3
• 极化性: 51.275143 Å^3
• 极化表面积: 71.55 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: 6
• 质子供体: 0
• Log P: 2.79
• LOG S: -3.27
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 6