3-(2-{4-azatricyclo[4.3.1.13,8]undecan-4-yl}-2-oxoethyl)-1-cyclopropyl-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione

• ChemBase编号: 526928
• 分子式: C26H29F3N2O3
• 平均质量: 474.5152696
• 单一同位素质量: 474.21302746
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1C2CC3CC(C1)CC(C2)C3)c1cc(C(F)(F)F)ccc1)C1CC1
• Canonical SMILES: O=C(N1CC2CC3CC1CC(C2)C3)CC1(CC(=O)N(C1=O)C1CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C26H29F3N2O3/c27-26(28,29)19-3-1-2-18(11-19)25(13-23(33)31(24(25)34)20-4-5-20)12-22(32)30-14-17-7-15-6-16(8-17)10-21(30)9-15/h1-3,11,15-17,20-21H,4-10,12-14H2
• InChIKey: BIMYHBPMGKACSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{4-azatricyclo[4.3.1.1^3,^8]undecan-4-yl}-2-oxoethyl)-1-cyclopropyl-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-{4-azatricyclo[4.3.1.1^3,^8]undecan-4-yl}-2-oxoethyl)-1-cyclopropyl-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
• 别名: 3-[2-(4-azatricyclo[4.3.1.1~3,8~]undec-4-yl)-2-oxoethyl]-1-cyclopropyl-3-[3-(trifluoromethyl)phenyl]-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.577633
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3721797
• LogD (pH = 7.4): 3.3721812
• Log P: 3.3721812
• 摩尔折射率: 118.4647 cm^3
• 极化性: 45.254612 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.71
• LOG S: -6.18
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4