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

• ChemBase编号: 326606
• 分子式: C29H35N3O2
• 平均质量: 457.6071
• 单一同位素质量: 457.27292738
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC1CC=CCC1)CCc1ccccc1)Cc1ccccc1
• Canonical SMILES: O=C1N(Cc2ccccc2)C(=O)C2(N1CCc1ccccc1)CCN(CC2)CC1CCC=CC1
• InChI: InChI=1S/C29H35N3O2/c33-27-29(17-20-30(21-18-29)22-25-12-6-2-7-13-25)32(19-16-24-10-4-1-5-11-24)28(34)31(27)23-26-14-8-3-9-15-26/h1-6,8-11,14-15,25H,7,12-13,16-23H2
• InChIKey: LLXNUYKTWBPVAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-8-(cyclohex-3-en-1-ylmethyl)-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-benzyl-8-(cyclohex-3-en-1-ylmethyl)-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-benzyl-8-(3-cyclohexen-1-ylmethyl)-1-(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): 1.2856251
• LogD (pH = 7.4): 2.2248077
• Log P: 4.742054
• 摩尔折射率: 137.1722 cm^3
• 极化性: 52.75996 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.9
• LOG S: -5.82
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 7