N-[(3R,4S)-4-cyclopropyl-1-(2-methoxyethyl)pyrrolidin-3-yl]-2,4-difluorobenzamide

• ChemBase编号: 436117
• 分子式: C17H22F2N2O2
• 平均质量: 324.3655864
• 单一同位素质量: 324.16493439
• SMILES: c1(C(=O)N[C@@H]2[C@@H](C3CC3)CN(C2)CCOC)c(cc(cc1)F)F
• Canonical SMILES: COCCN1C[C@@H]([C@H](C1)C1CC1)NC(=O)c1ccc(cc1F)F
• InChI: InChI=1S/C17H22F2N2O2/c1-23-7-6-21-9-14(11-2-3-11)16(10-21)20-17(22)13-5-4-12(18)8-15(13)19/h4-5,8,11,14,16H,2-3,6-7,9-10H2,1H3,(H,20,22)/t14-,16+/m1/s1
• InChIKey: OZGBHDUXSKATPA-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(2-methoxyethyl)pyrrolidin-3-yl]-2,4-difluorobenzamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(2-methoxyethyl)pyrrolidin-3-yl]-2,4-difluorobenzamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(2-methoxyethyl)-3-pyrrolidinyl]-2,4-difluorobenzamide

理论计算性质

JChem

• Acid pKa: 13.175898
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7834651
• LogD (pH = 7.4): 0.98251945
• Log P: 2.0000224
• 摩尔折射率: 83.8589 cm^3
• 极化性: 31.742172 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.12
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6