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

• ChemBase编号: 631649
• 分子式: C26H31ClN4O2
• 平均质量: 467.00294
• 单一同位素质量: 466.21355393
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C/C(=C/c1ccccc1)/Cl)CC2)CC)CCCc1cnccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)C/C(=C/c1ccccc1)/Cl)CCCc1cccnc1
• InChI: InChI=1S/C26H31ClN4O2/c1-2-31-25(33)30(15-7-11-22-10-6-14-28-19-22)24(32)26(31)12-16-29(17-13-26)20-23(27)18-21-8-4-3-5-9-21/h3-6,8-10,14,18-19H,2,7,11-13,15-17,20H2,1H3/b23-18-
• InChIKey: FPCMCDBLMPKEDZ-NKFKGCMQSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-1-ethyl-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-ethyl-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-ethyl-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5418419
• LogD (pH = 7.4): 3.170634
• Log P: 3.4200754
• 摩尔折射率: 132.5381 cm^3
• 极化性: 50.790253 Å^3
• 极化表面积: 56.75 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: 3.3
• LOG S: -5.36
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7