8-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-1-(2-methoxyethyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 759062
• 分子式: C26H34N4O4
• 平均质量: 466.57256
• 单一同位素质量: 466.25800559
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C/C(=C/c1occc1)/C)CC2)CCOC)CCCc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)C/C(=C/c1ccco1)/C)CCCc1cccnc1
• InChI: InChI=1S/C26H34N4O4/c1-21(18-23-8-5-16-34-23)20-28-13-9-26(10-14-28)24(31)29(25(32)30(26)15-17-33-2)12-4-7-22-6-3-11-27-19-22/h3,5-6,8,11,16,18-19H,4,7,9-10,12-15,17,20H2,1-2H3/b21-18+
• InChIKey: PVZWZTQSTDSYDW-DYTRJAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-1-(2-methoxyethyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-1-(2-methoxyethyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[(2E)-3-(2-furyl)-2-methyl-2-propen-1-yl]-1-(2-methoxyethyl)-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): -0.6100931
• LogD (pH = 7.4): 1.2546798
• Log P: 2.0831368
• 摩尔折射率: 130.7897 cm^3
• 极化性: 50.21689 Å^3
• 极化表面积: 79.12 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.07
• LOG S: -4.16
• 极化表面积: 79.12 Å^2
• 可自由旋转的化学键: 9