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

• ChemBase编号: 742936
• 分子式: C23H25ClN4O2
• 平均质量: 424.9232
• 单一同位素质量: 424.16660374
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C/C(=C/c1ccccc1)/Cl)CC2)C)Cc1cnccc1
• Canonical SMILES: Cl/C(=C\c1ccccc1)/CN1CCC2(CC1)C(=O)N(C(=O)N2C)Cc1cccnc1
• InChI: InChI=1S/C23H25ClN4O2/c1-26-22(30)28(16-19-8-5-11-25-15-19)21(29)23(26)9-12-27(13-10-23)17-20(24)14-18-6-3-2-4-7-18/h2-8,11,14-15H,9-10,12-13,16-17H2,1H3/b20-14-
• InChIKey: NTEBRIFZJXECOX-ZHZULCJRSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-1-methyl-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-methyl-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-methyl-3-(3-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): 0.4507857
• LogD (pH = 7.4): 2.0709784
• Log P: 2.3300376
• 摩尔折射率: 118.4335 cm^3
• 极化性: 45.267746 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.06
• LOG S: -4.03
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5