8-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]-1-ethyl-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 555819
• 分子式: C28H37N5O2
• 平均质量: 475.62568
• 单一同位素质量: 475.29472545
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C/C=C/c1ccc(N(C)C)cc1)CC)CCCc1cnccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)C/C=C/c1ccc(cc1)N(C)C)CCCc1cccnc1
• InChI: InChI=1S/C28H37N5O2/c1-4-33-27(35)32(19-7-10-24-8-5-17-29-22-24)26(34)28(33)15-20-31(21-16-28)18-6-9-23-11-13-25(14-12-23)30(2)3/h5-6,8-9,11-14,17,22H,4,7,10,15-16,18-21H2,1-3H3/b9-6+
• InChIKey: FFMXVJFFXGHRBS-RMKNXTFCSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]-1-ethyl-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]-1-ethyl-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-{(2E)-3-[4-(dimethylamino)phenyl]-2-propen-1-yl}-1-ethyl-3-[3-(3-pyridinyl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.32663742
• LogD (pH = 7.4): 2.231356
• Log P: 3.291356
• 摩尔折射率: 142.2505 cm^3
• 极化性: 53.789238 Å^3
• 极化表面积: 59.99 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.91
• LOG S: -5.68
• 极化表面积: 59.99 Å^2
• 可自由旋转的化学键: 7