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

• ChemBase编号: 848308
• 分子式: C28H36N4O3
• 平均质量: 476.61044
• 单一同位素质量: 476.27874103
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C/C=C/c1c(OC)cccc1)CCC(C)C)Cc1cnccc1
• Canonical SMILES: COc1ccccc1/C=C/CN1CCC2(CC1)C(=O)N(C(=O)N2CCC(C)C)Cc1cccnc1
• InChI: InChI=1S/C28H36N4O3/c1-22(2)12-17-32-27(34)31(21-23-8-6-15-29-20-23)26(33)28(32)13-18-30(19-14-28)16-7-10-24-9-4-5-11-25(24)35-3/h4-11,15,20,22H,12-14,16-19,21H2,1-3H3/b10-7+
• InChIKey: NXFMPWPAHTVFLE-JXMROGBWSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-1-(3-methylbutyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-1-(3-methylbutyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-1-(3-methylbutyl)-3-(3-pyridinylmethyl)-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): 0.9209388
• LogD (pH = 7.4): 2.7633376
• Log P: 3.5465212
• 摩尔折射率: 138.6027 cm^3
• 极化性: 53.323326 Å^3
• 极化表面积: 65.98 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: 5
• 质子供体: 0
• Log P: 3.59
• LOG S: -4.68
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7