8-[(4-fluorophenyl)methyl]-1-(3-methylbutyl)-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 315005
• 分子式: C27H35FN4O2
• 平均质量: 466.5908032
• 单一同位素质量: 466.2744046
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(F)cc1)CCC(C)C)CCCc1ccncc1
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)F)CCCc1ccncc1)C
• InChI: InChI=1S/C27H35FN4O2/c1-21(2)11-17-32-26(34)31(16-3-4-22-9-14-29-15-10-22)25(33)27(32)12-18-30(19-13-27)20-23-5-7-24(28)8-6-23/h5-10,14-15,21H,3-4,11-13,16-20H2,1-2H3
• InChIKey: MJYAVIQNENBYBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-fluorophenyl)methyl]-1-(3-methylbutyl)-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(4-fluorophenyl)methyl]-1-(3-methylbutyl)-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(4-fluorobenzyl)-1-(3-methylbutyl)-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): 1.2480805
• LogD (pH = 7.4): 3.1368
• Log P: 3.9702086
• 摩尔折射率: 131.3933 cm^3
• 极化性: 50.625263 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.94
• LOG S: -5.35
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 8