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

• ChemBase编号: 636475
• 分子式: C25H29ClN4O2
• 平均质量: 452.97636
• 单一同位素质量: 452.19790387
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C/C(=C/c1ccccc1)/Cl)CC2)C)CCCc1ccncc1
• Canonical SMILES: Cl/C(=C\c1ccccc1)/CN1CCC2(CC1)C(=O)N(C(=O)N2C)CCCc1ccncc1
• InChI: InChI=1S/C25H29ClN4O2/c1-28-24(32)30(15-5-8-20-9-13-27-14-10-20)23(31)25(28)11-16-29(17-12-25)19-22(26)18-21-6-3-2-4-7-21/h2-4,6-7,9-10,13-14,18H,5,8,11-12,15-17,19H2,1H3/b22-18-
• InChIKey: PRDJCOGQHQFCCW-PYCFMQQDSA-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-[3-(pyridin-4-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-methyl-3-[3-(pyridin-4-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-methyl-3-[3-(4-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): 1.1390475
• LogD (pH = 7.4): 2.8034663
• Log P: 3.0632675
• 摩尔折射率: 127.7895 cm^3
• 极化性: 48.94952 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.77
• LOG S: -5.13
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7