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

• ChemBase编号: 831494
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C/C=C/c1ccc(N(C)C)cc1)CCOC)C
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)C/C=C/c1ccc(cc1)N(C)C)C
• InChI: InChI=1S/C22H32N4O3/c1-23(2)19-9-7-18(8-10-19)6-5-13-25-14-11-22(12-15-25)20(27)24(3)21(28)26(22)16-17-29-4/h5-10H,11-17H2,1-4H3/b6-5+
• InChIKey: ZKLDOLLLPDZLDJ-AATRIKPKSA-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-(2-methoxyethyl)-3-methyl-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-(2-methoxyethyl)-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-{(2E)-3-[4-(dimethylamino)phenyl]-2-propen-1-yl}-1-(2-methoxyethyl)-3-methyl-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): -1.2247205
• LogD (pH = 7.4): 0.5888739
• Log P: 1.6475421
• 摩尔折射率: 116.7337 cm^3
• 极化性: 43.943928 Å^3
• 极化表面积: 56.33 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: 4
• 质子供体: 0
• Log P: 1.68
• LOG S: -3.38
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 5