N-[(3R,4S)-4-cyclopropyl-1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]pyrrolidin-3-yl]-2-(methylsulfanyl)acetamide

• ChemBase ID: 315861
• Molecular Formular: C18H30N4OS
• Molecular Mass: 350.522
• Monoisotopic Mass: 350.2140326
• SMILES: n1n(c(cc1C)C)CCCN1C[C@@H]([C@@H](NC(=O)CSC)C1)C1CC1
• Canonical SMILES: CSCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)CCCn1nc(cc1C)C
• InChI: InChI=1S/C18H30N4OS/c1-13-9-14(2)22(20-13)8-4-7-21-10-16(15-5-6-15)17(11-21)19-18(23)12-24-3/h9,15-17H,4-8,10-12H2,1-3H3,(H,19,23)/t16-,17+/m1/s1
• InChIKey: QEGMPPGJXVLESY-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]pyrrolidin-3-yl]-2-(methylsulfanyl)acetamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]pyrrolidin-3-yl]-2-(methylsulfanyl)acetamide
• Synonyms: N-{(3R*,4S*)-4-cyclopropyl-1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3-pyrrolidinyl}-2-(methylthio)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.387592
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0321665
• LogD (pH = 7.4): -0.41175494
• Log P: 1.1414664
• Molar Refractivity: 111.7913 cm^3
• Polarizability: 38.861115 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.06
• LOG S: -3.52
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 8