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

• ChemBase编号: 471321
• 分子式: C27H29N3O2
• 平均质量: 427.53806
• 单一同位素质量: 427.22597718
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccccc1)CC)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccccc1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C27H29N3O2/c1-2-30-26(32)29(20-23-13-8-12-22-11-6-7-14-24(22)23)25(31)27(30)15-17-28(18-16-27)19-21-9-4-3-5-10-21/h3-14H,2,15-20H2,1H3
• InChIKey: XTHQEMVQMCCARO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-benzyl-1-ethyl-3-(naphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-benzyl-1-ethyl-3-(naphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-benzyl-1-ethyl-3-(1-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): 0.9651111
• LogD (pH = 7.4): 2.6432412
• Log P: 4.047316
• 摩尔折射率: 126.7544 cm^3
• 极化性: 50.208347 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.3
• LOG S: -4.67
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4