8-[(4-fluoro-3-methoxyphenyl)methyl]-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 369605
• 分子式: C25H31FN4O3
• 平均质量: 454.5370432
• 单一同位素质量: 454.23801909
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(c(cc1)F)OC)CC(C)C)Cc1ncccc1
• Canonical SMILES: COc1cc(ccc1F)CN1CCC2(CC1)N(CC(C)C)C(=O)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C25H31FN4O3/c1-18(2)15-30-24(32)29(17-20-6-4-5-11-27-20)23(31)25(30)9-12-28(13-10-25)16-19-7-8-21(26)22(14-19)33-3/h4-8,11,14,18H,9-10,12-13,15-17H2,1-3H3
• InChIKey: VGMHMXUOKCRZOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-fluoro-3-methoxyphenyl)methyl]-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(4-fluoro-3-methoxyphenyl)methyl]-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(4-fluoro-3-methoxybenzyl)-1-isobutyl-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): 0.39119992
• LogD (pH = 7.4): 2.1607685
• Log P: 2.7941644
• 摩尔折射率: 123.3003 cm^3
• 极化性: 47.64025 Å^3
• 极化表面积: 65.98 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: 5
• 质子供体: 0
• Log P: 2.56
• LOG S: -3.4
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 5