8-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]-1-methyl-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 701761
• 分子式: C27H34N4O2
• 平均质量: 446.58446
• 单一同位素质量: 446.26817635
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C/C=C/c1ccc(N(C)C)cc1)C)CCc1ccccc1
• Canonical SMILES: CN(c1ccc(cc1)/C=C/CN1CCC2(CC1)C(=O)N(C(=O)N2C)CCc1ccccc1)C
• InChI: InChI=1S/C27H34N4O2/c1-28(2)24-13-11-23(12-14-24)10-7-18-30-20-16-27(17-21-30)25(32)31(26(33)29(27)3)19-15-22-8-5-4-6-9-22/h4-14H,15-21H2,1-3H3/b10-7+
• InChIKey: MWXBDGWFGKYXKU-JXMROGBWSA-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-methyl-3-(2-phenylethyl)-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-methyl-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-{(2E)-3-[4-(dimethylamino)phenyl]-2-propen-1-yl}-1-methyl-3-(2-phenylethyl)-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): 0.80300504
• LogD (pH = 7.4): 2.6106415
• Log P: 3.7076519
• 摩尔折射率: 135.0578 cm^3
• 极化性: 51.01158 Å^3
• 极化表面积: 47.1 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: 3
• 质子供体: 0
• Log P: 3.67
• LOG S: -5.94
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 6