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

• ChemBase编号: 818903
• 分子式: C24H27ClN4O2
• 平均质量: 438.94978
• 单一同位素质量: 438.1822538
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C/C(=C/c1ccccc1)/Cl)CC2)CC)Cc1ncccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)C/C(=C/c1ccccc1)/Cl)Cc1ccccn1
• InChI: InChI=1S/C24H27ClN4O2/c1-2-29-23(31)28(18-21-10-6-7-13-26-21)22(30)24(29)11-14-27(15-12-24)17-20(25)16-19-8-4-3-5-9-19/h3-10,13,16H,2,11-12,14-15,17-18H2,1H3/b20-16-
• InChIKey: DSOZTTRAHLJEDB-SILNSSARSA-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-(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-ethyl-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-ethyl-3-(2-pyridinylmethyl)-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): 0.965455
• LogD (pH = 7.4): 2.5199876
• Log P: 2.7683175
• 摩尔折射率: 122.6599 cm^3
• 极化性: 47.108246 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.59
• LOG S: -4.65
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5