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

• ChemBase编号: 549199
• 分子式: C27H33ClN4O2
• 平均质量: 481.02952
• 单一同位素质量: 480.229204
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C/C(=C/c1ccccc1)/Cl)CC2)CCC(C)C)Cc1cnccc1
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)C/C(=C/c1ccccc1)/Cl)Cc1cccnc1)C
• InChI: InChI=1S/C27H33ClN4O2/c1-21(2)10-14-32-26(34)31(19-23-9-6-13-29-18-23)25(33)27(32)11-15-30(16-12-27)20-24(28)17-22-7-4-3-5-8-22/h3-9,13,17-18,21H,10-12,14-16,19-20H2,1-2H3/b24-17-
• InChIKey: UGRIJULMAMISKB-ULJHMMPZSA-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-methylbutyl)-3-(pyridin-3-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-methylbutyl)-3-(pyridin-3-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-methylbutyl)-3-(3-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

Provided by Chembridge

• Log P: 4.05
• LOG S: -5.29
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 136.8557 cm^3
• 极化性: 52.629078 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0834455
• LogD (pH = 7.4): 3.6918442
• Log P: 3.9409556