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

• ChemBase编号: 384366
• 分子式: C26H32N4O3
• 平均质量: 448.55728
• 单一同位素质量: 448.2474409
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C/C=C/c1ccc(cc1)OC)C)CCCc1ccncc1
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1CCC2(CC1)N(C)C(=O)N(C2=O)CCCc1ccncc1
• InChI: InChI=1S/C26H32N4O3/c1-28-25(32)30(18-4-6-22-11-15-27-16-12-22)24(31)26(28)13-19-29(20-14-26)17-3-5-21-7-9-23(33-2)10-8-21/h3,5,7-12,15-16H,4,6,13-14,17-20H2,1-2H3/b5-3+
• InChIKey: ASBDUFSVGVLSNJ-HWKANZROSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-1-methyl-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-1-methyl-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[(2E)-3-(4-methoxyphenyl)-2-propen-1-yl]-1-methyl-3-[3-(4-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): -0.20085742
• LogD (pH = 7.4): 1.6832176
• Log P: 2.668833
• 摩尔折射率: 129.5365 cm^3
• 极化性: 49.638893 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.31
• LOG S: -4.54
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7