3-benzyl-1-methyl-8-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 612602
• 分子式: C26H37N3O2
• 平均质量: 423.59088
• 单一同位素质量: 423.28857744
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CCC1=C(CCCC1(C)C)C)C)Cc1ccccc1
• Canonical SMILES: O=C1N(Cc2ccccc2)C(=O)C2(N1C)CCN(CC2)CCC1=C(C)CCCC1(C)C
• InChI: InChI=1S/C26H37N3O2/c1-20-9-8-13-25(2,3)22(20)12-16-28-17-14-26(15-18-28)23(30)29(24(31)27(26)4)19-21-10-6-5-7-11-21/h5-7,10-11H,8-9,12-19H2,1-4H3
• InChIKey: UROOTXZUGYIXRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-1-methyl-8-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-benzyl-1-methyl-8-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-benzyl-1-methyl-8-[2-(2,6,6-trimethyl-1-cyclohexen-1-yl)ethyl]-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): 0.4413582
• LogD (pH = 7.4): 1.4887513
• Log P: 3.8823042
• 摩尔折射率: 125.5217 cm^3
• 极化性: 48.679424 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: 4.89
• LOG S: -5.0
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5