N-[(3R,4S)-4-cyclopropyl-1-(4-fluorobenzoyl)pyrrolidin-3-yl]-3-(pyridin-3-yl)propanamide

• ChemBase编号: 330229
• 分子式: C22H24FN3O2
• 平均质量: 381.4432632
• 单一同位素质量: 381.18525524
• SMILES: N1(C(=O)c2ccc(cc2)F)C[C@@H]([C@H](C1)NC(=O)CCc1cnccc1)C1CC1
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C1CC1)C(=O)c1ccc(cc1)F)CCc1cccnc1
• InChI: InChI=1S/C22H24FN3O2/c23-18-8-6-17(7-9-18)22(28)26-13-19(16-4-5-16)20(14-26)25-21(27)10-3-15-2-1-11-24-12-15/h1-2,6-9,11-12,16,19-20H,3-5,10,13-14H2,(H,25,27)/t19-,20+/m1/s1
• InChIKey: XTLINCSFYFSMDD-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(4-fluorobenzoyl)pyrrolidin-3-yl]-3-(pyridin-3-yl)propanamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(4-fluorobenzoyl)pyrrolidin-3-yl]-3-(pyridin-3-yl)propanamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(4-fluorobenzoyl)pyrrolidin-3-yl]-3-pyridin-3-ylpropanamide

理论计算性质

JChem

• Acid pKa: 14.620684
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1005144
• LogD (pH = 7.4): 2.1911042
• Log P: 2.1924262
• 摩尔折射率: 104.0362 cm^3
• 极化性: 39.69423 Å^3
• 极化表面积: 62.3 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: 0.98
• LOG S: -1.52
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6