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

• ChemBase编号: 707695
• 分子式: C31H33N3O3
• 平均质量: 495.61202
• 单一同位素质量: 495.25219193
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc2c(OCC2)cc1)CCc1ccccc1)Cc1ccccc1
• Canonical SMILES: O=C1N(Cc2ccccc2)C(=O)C2(N1CCc1ccccc1)CCN(CC2)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C31H33N3O3/c35-29-31(15-18-32(19-16-31)22-26-11-12-28-27(21-26)14-20-37-28)34(17-13-24-7-3-1-4-8-24)30(36)33(29)23-25-9-5-2-6-10-25/h1-12,21H,13-20,22-23H2
• InChIKey: KXCMDQHPZYBBAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6981342
• LogD (pH = 7.4): 3.4443214
• Log P: 4.5963826
• 摩尔折射率: 144.696 cm^3
• 极化性: 55.812862 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 4.75
• LOG S: -5.78
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7