8-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-1-(3-methoxypropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 839987
• 分子式: C26H31ClN4O3
• 平均质量: 483.00234
• 单一同位素质量: 482.20846855
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C/C(=C/c1ccccc1)/Cl)CC2)CCCOC)Cc1ncccc1
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)C/C(=C/c1ccccc1)/Cl)Cc1ccccn1
• InChI: InChI=1S/C26H31ClN4O3/c1-34-17-7-14-31-25(33)30(20-23-10-5-6-13-28-23)24(32)26(31)11-15-29(16-12-26)19-22(27)18-21-8-3-2-4-9-21/h2-6,8-10,13,18H,7,11-12,14-17,19-20H2,1H3/b22-18-
• InChIKey: KVFXSFIELJQNRW-PYCFMQQDSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2Z)-2-chloro-3-phenylprop-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-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-1-(3-methoxypropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[(2Z)-2-chloro-3-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

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6216314
• LogD (pH = 7.4): 2.176164
• Log P: 2.4244936
• 摩尔折射率: 133.8202 cm^3
• 极化性: 51.489952 Å^3
• 极化表面积: 65.98 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: 5
• 质子供体: 0
• Log P: 2.44
• LOG S: -4.53
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 8