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

• ChemBase编号: 681454
• 分子式: C27H34N4O5
• 平均质量: 494.58266
• 单一同位素质量: 494.25292021
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C/C=C/c1cc(c(cc1)O)OC)CCCOC)Cc1ncccc1
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)C/C=C/c1ccc(c(c1)OC)O)Cc1ccccn1
• InChI: InChI=1S/C27H34N4O5/c1-35-18-6-15-31-26(34)30(20-22-8-3-4-13-28-22)25(33)27(31)11-16-29(17-12-27)14-5-7-21-9-10-23(32)24(19-21)36-2/h3-5,7-10,13,19,32H,6,11-12,14-18,20H2,1-2H3/b7-5+
• InChIKey: BONIWTVZQXQNRG-FNORWQNLSA-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-(3-methoxypropyl)-3-(pyridin-2-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-(3-methoxypropyl)-3-(pyridin-2-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-(3-methoxypropyl)-3-(2-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 极化性: 52.792194 Å^3
• 极化表面积: 95.44 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 10.000227
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.94137406
• LogD (pH = 7.4): 0.84839654
• Log P: 1.6181381
• 摩尔折射率: 137.5481 cm^3

Provided by Chembridge

• 极化表面积: 95.44 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 7
• 质子供体: 1
• Log P: 1.06
• LOG S: -4.45