3-{3-[2-(4-fluoro-3-methylphenyl)pyridin-4-yl]pyrrolidine-1-carbonyl}cyclobutan-1-one

• ChemBase编号: 741409
• 分子式: C21H21FN2O2
• 平均质量: 352.4020432
• 单一同位素质量: 352.15870614
• SMILES: N1(C(=O)C2CC(=O)C2)CC(c2cc(c3cc(c(cc3)F)C)ncc2)CC1
• Canonical SMILES: O=C1CC(C1)C(=O)N1CCC(C1)c1ccnc(c1)c1ccc(c(c1)C)F
• InChI: InChI=1S/C21H21FN2O2/c1-13-8-15(2-3-19(13)22)20-11-14(4-6-23-20)16-5-7-24(12-16)21(26)17-9-18(25)10-17/h2-4,6,8,11,16-17H,5,7,9-10,12H2,1H3
• InChIKey: WSSSWONZVOKTAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[2-(4-fluoro-3-methylphenyl)pyridin-4-yl]pyrrolidine-1-carbonyl}cyclobutan-1-one
• IUPAC传统名: 3-{3-[2-(4-fluoro-3-methylphenyl)pyridin-4-yl]pyrrolidine-1-carbonyl}cyclobutan-1-one
• 别名: 3-({3-[2-(4-fluoro-3-methylphenyl)pyridin-4-yl]pyrrolidin-1-yl}carbonyl)cyclobutanone

理论计算性质

JChem

• Acid pKa: 17.590715
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8049598
• LogD (pH = 7.4): 2.8378744
• Log P: 2.838312
• 摩尔折射率: 96.8734 cm^3
• 极化性: 38.18451 Å^3
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.17
• LOG S: -4.47
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 3