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

• ChemBase编号: 861315
• 分子式: C24H28N4O3
• 平均质量: 420.50412
• 单一同位素质量: 420.21614078
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C/C=C/c1ccc(cc1)OC)C)Cc1cnccc1
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1CCC2(CC1)N(C)C(=O)N(C2=O)Cc1cccnc1
• InChI: InChI=1S/C24H28N4O3/c1-26-23(30)28(18-20-5-3-13-25-17-20)22(29)24(26)11-15-27(16-12-24)14-4-6-19-7-9-21(31-2)10-8-19/h3-10,13,17H,11-12,14-16,18H2,1-2H3/b6-4+
• InChIKey: WWJSNWSWEJNSTR-GQCTYLIASA-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-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-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-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): -0.88911927
• LogD (pH = 7.4): 0.9507299
• Log P: 1.9356031
• 摩尔折射率: 120.1805 cm^3
• 极化性: 45.95414 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.6
• LOG S: -3.44
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 5