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

• ChemBase编号: 329296
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC1CC=CCC1)C)Cc1ccccc1
• Canonical SMILES: O=C1N(Cc2ccccc2)C(=O)C2(N1C)CCN(CC2)CC1CCC=CC1
• InChI: InChI=1S/C22H29N3O2/c1-23-21(27)25(17-19-10-6-3-7-11-19)20(26)22(23)12-14-24(15-13-22)16-18-8-4-2-5-9-18/h2-4,6-7,10-11,18H,5,8-9,12-17H2,1H3
• InChIKey: HSATVVFYZFZYOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-8-(cyclohex-3-en-1-ylmethyl)-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-benzyl-8-(cyclohex-3-en-1-ylmethyl)-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-benzyl-8-(3-cyclohexen-1-ylmethyl)-1-methyl-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): -0.7325408
• LogD (pH = 7.4): 0.16363323
• Log P: 2.7289197
• 摩尔折射率: 107.8046 cm^3
• 极化性: 41.306797 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: 2.8
• LOG S: -3.88
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4