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

• ChemBase编号: 439665
• 分子式: C29H39N3O4
• 平均质量: 493.63766
• 单一同位素质量: 493.29405674
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(c(cc1)OC)C)CCC(C)C)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(c(c1)C)OC)CCC(C)C
• InChI: InChI=1S/C29H39N3O4/c1-21(2)11-14-32-28(34)31(20-23-7-6-8-25(18-23)35-4)27(33)29(32)12-15-30(16-13-29)19-24-9-10-26(36-5)22(3)17-24/h6-10,17-18,21H,11-16,19-20H2,1-5H3
• InChIKey: RRQVETHNYNQVMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-methoxy-3-methylphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(4-methoxy-3-methylphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(3-methoxybenzyl)-8-(4-methoxy-3-methylbenzyl)-1-(3-methylbutyl)-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): 1.561559
• LogD (pH = 7.4): 3.294396
• Log P: 4.5100284
• 摩尔折射率: 141.9454 cm^3
• 极化性: 54.98461 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.92
• LOG S: -5.12
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6