1-methyl-3-[3-(pyridin-4-yl)propyl]-8-{1-[3-(trifluoromethyl)phenyl]propan-2-yl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 651023
• 分子式: C26H31F3N4O2
• 平均质量: 488.5451496
• 单一同位素质量: 488.23991091
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(Cc1cc(C(F)(F)F)ccc1)C)C)CCCc1ccncc1
• Canonical SMILES: CC(N1CCC2(CC1)N(C)C(=O)N(C2=O)CCCc1ccncc1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C26H31F3N4O2/c1-19(17-21-5-3-7-22(18-21)26(27,28)29)32-15-10-25(11-16-32)23(34)33(24(35)31(25)2)14-4-6-20-8-12-30-13-9-20/h3,5,7-9,12-13,18-19H,4,6,10-11,14-17H2,1-2H3
• InChIKey: BUZAOMNFCZFQAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-[3-(pyridin-4-yl)propyl]-8-{1-[3-(trifluoromethyl)phenyl]propan-2-yl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-methyl-3-[3-(pyridin-4-yl)propyl]-8-{1-[3-(trifluoromethyl)phenyl]propan-2-yl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-methyl-8-{1-methyl-2-[3-(trifluoromethyl)phenyl]ethyl}-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): 0.41110972
• LogD (pH = 7.4): 2.039897
• Log P: 3.7996733
• 摩尔折射率: 127.9022 cm^3
• 极化性: 48.222797 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: 3.31
• LOG S: -5.42
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7