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

• ChemBase编号: 586245
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C)CC)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)C)Cc1cccc2c1cccc2
• InChI: InChI=1S/C21H25N3O2/c1-3-24-20(26)23(19(25)21(24)11-13-22(2)14-12-21)15-17-9-6-8-16-7-4-5-10-18(16)17/h4-10H,3,11-15H2,1-2H3
• InChIKey: RBLYFYNSZAGUIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 1.0445827
• Log P: 2.3228428
• 摩尔折射率: 102.1418 cm^3
• 极化性: 40.58562 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.672593

Provided by Chembridge

• Log P: 2.34
• LOG S: -2.84
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 0