N-(cyclobutylmethyl)-2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 447666
• 分子式: C26H31F3N2O4
• 平均质量: 492.5305496
• 单一同位素质量: 492.22359214
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(CC1OCCC1)CC1CCC1)c1cc(C(F)(F)F)ccc1)C1CC1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCC1)CC1(CC(=O)N(C1=O)C1CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C26H31F3N2O4/c27-26(28,29)19-7-2-6-18(12-19)25(14-23(33)31(24(25)34)20-9-10-20)13-22(32)30(15-17-4-1-5-17)16-21-8-3-11-35-21/h2,6-7,12,17,20-21H,1,3-5,8-11,13-16H2
• InChIKey: GYJKREXLYGUERR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclobutylmethyl)-2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: N-(cyclobutylmethyl)-2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}-N-(oxolan-2-ylmethyl)acetamide
• 别名: N-(cyclobutylmethyl)-2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3-pyrrolidinyl}-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.577639
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.214893
• LogD (pH = 7.4): 3.2148933
• Log P: 3.2148936
• 摩尔折射率: 122.2132 cm^3
• 极化性: 46.70925 Å^3
• 极化表面积: 66.92 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: 4.13
• LOG S: -5.92
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 8