2-chloro-N-[(3R,4S)-4-cyclopropyl-1-methylpyrrolidin-3-yl]-4-fluorobenzamide

• ChemBase编号: 484935
• 分子式: C15H18ClFN2O
• 平均质量: 296.7676232
• 单一同位素质量: 296.10916911
• SMILES: c1(C(=O)N[C@@H]2[C@@H](C3CC3)CN(C2)C)c(cc(cc1)F)Cl
• Canonical SMILES: CN1C[C@@H]([C@H](C1)C1CC1)NC(=O)c1ccc(cc1Cl)F
• InChI: InChI=1S/C15H18ClFN2O/c1-19-7-12(9-2-3-9)14(8-19)18-15(20)11-5-4-10(17)6-13(11)16/h4-6,9,12,14H,2-3,7-8H2,1H3,(H,18,20)/t12-,14+/m1/s1
• InChIKey: HANWEQFXFGABJS-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[(3R,4S)-4-cyclopropyl-1-methylpyrrolidin-3-yl]-4-fluorobenzamide
• IUPAC传统名: 2-chloro-N-[(3R,4S)-4-cyclopropyl-1-methylpyrrolidin-3-yl]-4-fluorobenzamide
• 别名: 2-chloro-N-[(3R*,4S*)-4-cyclopropyl-1-methyl-3-pyrrolidinyl]-4-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 13.544079
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.37158152
• LogD (pH = 7.4): 1.3787042
• Log P: 2.5083406
• 摩尔折射率: 77.4038 cm^3
• 极化性: 29.552044 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.19
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3