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

• ChemBase编号: 359380
• 分子式: C27H33ClN4O3
• 平均质量: 497.02892
• 单一同位素质量: 496.22411862
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C/C(=C/c1ccccc1)/Cl)CC2)CCOC)CCCc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)C/C(=C/c1ccccc1)/Cl)CCCc1cccnc1
• InChI: InChI=1S/C27H33ClN4O3/c1-35-18-17-32-26(34)31(14-6-10-23-9-5-13-29-20-23)25(33)27(32)11-15-30(16-12-27)21-24(28)19-22-7-3-2-4-8-22/h2-5,7-9,13,19-20H,6,10-12,14-18,21H2,1H3/b24-19-
• InChIKey: TZJMCDKTTDYWGF-CLCOLTQESA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-1-(2-methoxyethyl)-3-[3-(pyridin-3-yl)propyl]-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-(2-methoxyethyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]-1-(2-methoxyethyl)-3-[3-(3-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): 1.1380596
• LogD (pH = 7.4): 2.7668512
• Log P: 3.0162919
• 摩尔折射率: 138.833 cm^3
• 极化性: 53.330322 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.05
• LOG S: -5.01
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 9