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

• ChemBase编号: 675624
• 分子式: C24H29N3O3
• 平均质量: 407.50536
• 单一同位素质量: 407.2208918
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(cc1)OC)C)CCc1ccccc1
• Canonical SMILES: COc1ccc(cc1)CN1CCC2(CC1)N(C)C(=O)N(C2=O)CCc1ccccc1
• InChI: InChI=1S/C24H29N3O3/c1-25-23(29)27(15-12-19-6-4-3-5-7-19)22(28)24(25)13-16-26(17-14-24)18-20-8-10-21(30-2)11-9-20/h3-11H,12-18H2,1-2H3
• InChIKey: IJOWLLOORBTBMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-methoxyphenyl)methyl]-1-methyl-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(4-methoxyphenyl)methyl]-1-methyl-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(4-methoxybenzyl)-1-methyl-3-(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): -0.053326517
• LogD (pH = 7.4): 1.6957865
• Log P: 2.832021
• 摩尔折射率: 116.7738 cm^3
• 极化性: 45.17934 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.84
• LOG S: -3.91
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5