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

• ChemBase编号: 566598
• 分子式: C27H32N4O2
• 平均质量: 444.56858
• 单一同位素质量: 444.25252628
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC1CC=CCC1)Cc1ccccc1)Cc1ncccc1
• Canonical SMILES: O=C1N(Cc2ccccn2)C(=O)C2(N1Cc1ccccc1)CCN(CC2)CC1CCC=CC1
• InChI: InChI=1S/C27H32N4O2/c32-25-27(14-17-29(18-15-27)19-22-9-3-1-4-10-22)31(20-23-11-5-2-6-12-23)26(33)30(25)21-24-13-7-8-16-28-24/h1-3,5-8,11-13,16,22H,4,9-10,14-15,17-21H2
• InChIKey: IQKJXTGTKWGXSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-8-(cyclohex-3-en-1-ylmethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-benzyl-8-(cyclohex-3-en-1-ylmethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-benzyl-8-(3-cyclohexen-1-ylmethyl)-3-(2-pyridinylmethyl)-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: 0
• LogD (pH = 5.5): -0.15785615
• LogD (pH = 7.4): 0.7855689
• Log P: 3.3171923
• 摩尔折射率: 129.7381 cm^3
• 极化性: 50.003166 Å^3
• 极化表面积: 56.75 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: 0
• Log P: 2.97
• LOG S: -4.62
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6