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

• ChemBase编号: 350212
• 分子式: C26H32N4O5
• 平均质量: 480.55608
• 单一同位素质量: 480.23727014
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C/C=C/c1cc(c(cc1)O)OC)CCOC)Cc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)C/C=C/c1ccc(c(c1)OC)O)Cc1cccnc1
• InChI: InChI=1S/C26H32N4O5/c1-34-16-15-30-25(33)29(19-21-5-3-11-27-18-21)24(32)26(30)9-13-28(14-10-26)12-4-6-20-7-8-22(31)23(17-20)35-2/h3-8,11,17-18,31H,9-10,12-16,19H2,1-2H3/b6-4+
• InChIKey: WGRQVPSXNKMQJH-GQCTYLIASA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]-1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]-1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propen-1-yl]-1-(2-methoxyethyl)-3-(3-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.000229
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.1374526
• LogD (pH = 7.4): 0.70618415
• Log P: 1.4766868
• 摩尔折射率: 133.2049 cm^3
• 极化性: 50.95346 Å^3
• 极化表面积: 95.44 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: 7
• 质子供体: 1
• Log P: 0.92
• LOG S: -3.98
• 极化表面积: 95.44 Å^2
• 可自由旋转的化学键: 7