8-[(2E)-3-[4-(dimethylamino)phenyl]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: 611156
• 分子式: C28H37N5O3
• 平均质量: 491.62508
• 单一同位素质量: 491.28964007
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C/C=C/c1ccc(N(C)C)cc1)CCCOC)Cc1ncccc1
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)C/C=C/c1ccc(cc1)N(C)C)Cc1ccccn1
• InChI: InChI=1S/C28H37N5O3/c1-30(2)25-12-10-23(11-13-25)8-6-17-31-19-14-28(15-20-31)26(34)32(22-24-9-4-5-16-29-24)27(35)33(28)18-7-21-36-3/h4-6,8-13,16H,7,14-15,17-22H2,1-3H3/b8-6+
• InChIKey: WFCDXTRVVRREEB-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-methoxypropyl)-3-(pyridin-2-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-methoxypropyl)-3-(pyridin-2-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-methoxypropyl)-3-(2-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.59357315
• LogD (pH = 7.4): 1.2368859
• Log P: 2.2957745
• 摩尔折射率: 143.5326 cm^3
• 极化性: 54.476753 Å^3
• 极化表面积: 69.22 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 0
• Log P: 2.05
• LOG S: -4.85
• 极化表面积: 69.22 Å^2