3-[2-(oxolan-3-yl)ethyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 579027
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1(C(=O)N(C2(C1=O)CCNCC2)CCc1ccccc1)CCC1COCC1
• Canonical SMILES: O=C1N(CCC2COCC2)C(=O)C2(N1CCc1ccccc1)CCNCC2
• InChI: InChI=1S/C21H29N3O3/c25-19-21(9-11-22-12-10-21)24(14-7-17-4-2-1-3-5-17)20(26)23(19)13-6-18-8-15-27-16-18/h1-5,18,22H,6-16H2
• InChIKey: OCFRAALJVINSCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(oxolan-3-yl)ethyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[2-(oxolan-3-yl)ethyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(2-phenylethyl)-3-[2-(tetrahydrofuran-3-yl)ethyl]-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: 1
• LogD (pH = 5.5): -1.9153568
• LogD (pH = 7.4): -1.217633
• Log P: 1.3039582
• 摩尔折射率: 103.6968 cm^3
• 极化性: 40.405354 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 1.6
• LOG S: -3.27
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6