8-[(2E)-3-[4-(dimethylamino)phenyl]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: 731957
• 分子式: C29H39N5O2
• 平均质量: 489.65226
• 单一同位素质量: 489.31037551
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C/C=C/c1ccc(N(C)C)cc1)CCC(C)C)Cc1cnccc1
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)C/C=C/c1ccc(cc1)N(C)C)Cc1cccnc1)C
• InChI: InChI=1S/C29H39N5O2/c1-23(2)13-18-34-28(36)33(22-25-7-5-16-30-21-25)27(35)29(34)14-19-32(20-15-29)17-6-8-24-9-11-26(12-10-24)31(3)4/h5-12,16,21,23H,13-15,17-20,22H2,1-4H3/b8-6+
• InChIKey: RAUPKQDFCLDUHY-SOFGYWHQSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2E)-3-[4-(dimethylamino)phenyl]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-[4-(dimethylamino)phenyl]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-[4-(dimethylamino)phenyl]-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): 0.86824095
• LogD (pH = 7.4): 2.7525663
• Log P: 3.8122363
• 摩尔折射率: 146.5681 cm^3
• 极化性: 55.6303 Å^3
• 极化表面积: 59.99 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: 4
• 质子供体: 0
• Log P: 3.66
• LOG S: -5.58
• 极化表面积: 59.99 Å^2
• 可自由旋转的化学键: 7