N-[(3R,4S)-4-cyclopropyl-1-[3-(methylsulfanyl)propyl]pyrrolidin-3-yl]-3,3,3-trifluoropropanamide

• ChemBase编号: 368118
• 分子式: C14H23F3N2OS
• 平均质量: 324.4054296
• 单一同位素质量: 324.14831903
• SMILES: [C@H]1([C@@H](NC(=O)CC(F)(F)F)CN(C1)CCCSC)C1CC1
• Canonical SMILES: CSCCCN1C[C@@H]([C@H](C1)C1CC1)NC(=O)CC(F)(F)F
• InChI: InChI=1S/C14H23F3N2OS/c1-21-6-2-5-19-8-11(10-3-4-10)12(9-19)18-13(20)7-14(15,16)17/h10-12H,2-9H2,1H3,(H,18,20)/t11-,12+/m1/s1
• InChIKey: OHCSGXUQEYHHPR-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[3-(methylsulfanyl)propyl]pyrrolidin-3-yl]-3,3,3-trifluoropropanamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[3-(methylsulfanyl)propyl]pyrrolidin-3-yl]-3,3,3-trifluoropropanamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[3-(methylthio)propyl]-3-pyrrolidinyl}-3,3,3-trifluoropropanamide

理论计算性质

JChem

• Acid pKa: 11.365259
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.327954
• LogD (pH = 7.4): 0.118900105
• Log P: 1.9806188
• 摩尔折射率: 79.1088 cm^3
• 极化性: 30.132318 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.65
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 8