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

• ChemBase编号: 658694
• 分子式: C27H35N5O2
• 平均质量: 461.5991
• 单一同位素质量: 461.27907539
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C/C=C/c1ccc(N(C)C)cc1)C)CCCc1ccncc1
• Canonical SMILES: O=C1N(CCCc2ccncc2)C(=O)C2(N1C)CCN(CC2)C/C=C/c1ccc(cc1)N(C)C
• InChI: InChI=1S/C27H35N5O2/c1-29(2)24-10-8-22(9-11-24)6-4-18-31-20-14-27(15-21-31)25(33)32(26(34)30(27)3)19-5-7-23-12-16-28-17-13-23/h4,6,8-13,16-17H,5,7,14-15,18-21H2,1-3H3/b6-4+
• InChIKey: UFWHQUSUBGPREV-GQCTYLIASA-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-[3-(pyridin-4-yl)propyl]-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-[3-(pyridin-4-yl)propyl]-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-[3-(4-pyridinyl)propyl]-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): -0.08679885
• LogD (pH = 7.4): 1.8357944
• Log P: 2.9345481
• 摩尔折射率: 137.5019 cm^3
• 极化性: 51.946087 Å^3
• 极化表面积: 59.99 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.56
• LOG S: -5.53
• 极化表面积: 59.99 Å^2
• 可自由旋转的化学键: 7