N-[(3R,4S)-4-cyclopropyl-1-(2-fluorobenzoyl)pyrrolidin-3-yl]-4-(1H-1,2,4-triazol-1-yl)butanamide

• ChemBase编号: 534232
• 分子式: C20H24FN5O2
• 平均质量: 385.4352632
• 单一同位素质量: 385.19140325
• SMILES: N1(C(=O)c2c(F)cccc2)C[C@@H]([C@H](C1)NC(=O)CCCn1ncnc1)C1CC1
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C1CC1)C(=O)c1ccccc1F)CCCn1cncn1
• InChI: InChI=1S/C20H24FN5O2/c21-17-5-2-1-4-15(17)20(28)25-10-16(14-7-8-14)18(11-25)24-19(27)6-3-9-26-13-22-12-23-26/h1-2,4-5,12-14,16,18H,3,6-11H2,(H,24,27)/t16-,18+/m1/s1
• InChIKey: BKMOCGHDGSVCQE-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(2-fluorobenzoyl)pyrrolidin-3-yl]-4-(1H-1,2,4-triazol-1-yl)butanamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(2-fluorobenzoyl)pyrrolidin-3-yl]-4-(1,2,4-triazol-1-yl)butanamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(2-fluorobenzoyl)pyrrolidin-3-yl]-4-(1H-1,2,4-triazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 14.536317
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0725342
• LogD (pH = 7.4): 1.0727763
• Log P: 1.0727794
• 摩尔折射率: 113.901 cm^3
• 极化性: 38.424786 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.79
• LOG S: -2.65
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7