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

• ChemBase编号: 731278
• 分子式: C25H29ClN4O3
• 平均质量: 468.97576
• 单一同位素质量: 468.19281849
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C/C(=C/c1ccccc1)/Cl)CC2)CCOC)Cc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)C/C(=C/c1ccccc1)/Cl)Cc1cccnc1
• InChI: InChI=1S/C25H29ClN4O3/c1-33-15-14-30-24(32)29(18-21-8-5-11-27-17-21)23(31)25(30)9-12-28(13-10-25)19-22(26)16-20-6-3-2-4-7-20/h2-8,11,16-17H,9-10,12-15,18-19H2,1H3/b22-16-
• InChIKey: KNOZTLBDMQPTSC-JWGURIENSA-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-(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-(2-methoxyethyl)-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-(2-methoxyethyl)-3-(3-pyridinylmethyl)-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): 0.4255529
• LogD (pH = 7.4): 2.033951
• Log P: 2.283062
• 摩尔折射率: 129.477 cm^3
• 极化性: 49.650524 Å^3
• 极化表面积: 65.98 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: 5
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.91
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7