8-[(2-chloro-6-fluorophenyl)methyl]-1-(3-methoxypropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 611562
• 分子式: C24H28ClFN4O3
• 平均质量: 474.9555232
• 单一同位素质量: 474.18339668
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(F)cccc1Cl)CC2)CCCOC)Cc1ncccc1
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1c(F)cccc1Cl)Cc1ccccn1
• InChI: InChI=1S/C24H28ClFN4O3/c1-33-15-5-12-30-23(32)29(16-18-6-2-3-11-27-18)22(31)24(30)9-13-28(14-10-24)17-19-20(25)7-4-8-21(19)26/h2-4,6-8,11H,5,9-10,12-17H2,1H3
• InChIKey: ZZZIACUPIZCEDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-chloro-6-fluorophenyl)methyl]-1-(3-methoxypropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(2-chloro-6-fluorophenyl)methyl]-1-(3-methoxypropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2-chloro-6-fluorobenzyl)-1-(3-methoxypropyl)-3-(2-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): 0.5053082
• LogD (pH = 7.4): 2.0687592
• Log P: 2.3245616
• 摩尔折射率: 123.8066 cm^3
• 极化性: 47.734344 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: 2.32
• LOG S: -3.87
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7