8-[(2E)-2-methylbut-2-en-1-yl]-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 435593
• 分子式: C26H32N4O2
• 平均质量: 432.55788
• 单一同位素质量: 432.25252628
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C/C(=C/C)/C)CCc1ccccc1)Cc1cnccc1
• Canonical SMILES: C/C=C(/CN1CCC2(CC1)N(CCc1ccccc1)C(=O)N(C2=O)Cc1cccnc1)\C
• InChI: InChI=1S/C26H32N4O2/c1-3-21(2)19-28-16-12-26(13-17-28)24(31)29(20-23-10-7-14-27-18-23)25(32)30(26)15-11-22-8-5-4-6-9-22/h3-10,14,18H,11-13,15-17,19-20H2,1-2H3/b21-3+
• InChIKey: ICLXHDHHNKUFOQ-WSVFEZOKSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2E)-2-methylbut-2-en-1-yl]-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(2E)-2-methylbut-2-en-1-yl]-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[(2E)-2-methyl-2-buten-1-yl]-1-(2-phenylethyl)-3-(3-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.02311919
• LogD (pH = 7.4): 1.7244117
• Log P: 3.133266
• 摩尔折射率: 127.2719 cm^3
• 极化性: 48.892597 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.11
• LOG S: -4.29
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7