8-benzyl-1-methyl-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 418002
• 分子式: C26H27N3O2
• 平均质量: 413.51148
• 单一同位素质量: 413.21032712
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccccc1)C)Cc1cc2c(cc1)cccc2
• Canonical SMILES: O=C1N(Cc2ccc3c(c2)cccc3)C(=O)C2(N1C)CCN(CC2)Cc1ccccc1
• InChI: InChI=1S/C26H27N3O2/c1-27-25(31)29(19-21-11-12-22-9-5-6-10-23(22)17-21)24(30)26(27)13-15-28(16-14-26)18-20-7-3-2-4-8-20/h2-12,17H,13-16,18-19H2,1H3
• InChIKey: SOMBTKAJBOTXRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-benzyl-1-methyl-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-benzyl-1-methyl-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-benzyl-1-methyl-3-(2-naphthylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.57412654
• LogD (pH = 7.4): 2.2323306
• Log P: 3.690508
• 摩尔折射率: 122.0058 cm^3
• 极化性: 48.361557 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.77
• LOG S: -4.82
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4