8-(cyclohex-3-en-1-ylmethyl)-1-methyl-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 583422
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC1CC=CCC1)C)CCc1ccccc1
• Canonical SMILES: O=C1N(CCc2ccccc2)C(=O)C2(N1C)CCN(CC2)CC1CCC=CC1
• InChI: InChI=1S/C23H31N3O2/c1-24-22(28)26(15-12-19-8-4-2-5-9-19)21(27)23(24)13-16-25(17-14-23)18-20-10-6-3-7-11-20/h2-6,8-9,20H,7,10-18H2,1H3
• InChIKey: RAXZPTBAFSVFAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(cyclohex-3-en-1-ylmethyl)-1-methyl-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(cyclohex-3-en-1-ylmethyl)-1-methyl-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(3-cyclohexen-1-ylmethyl)-1-methyl-3-(2-phenylethyl)-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): -0.44387957
• LogD (pH = 7.4): 0.45229432
• Log P: 3.017581
• 摩尔折射率: 112.5596 cm^3
• 极化性: 43.151657 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: 3.13
• LOG S: -4.49
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5