(3S,4S)-4-propyl-1-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 606379
• Molecular Formular: C18H27N3O3
• Molecular Mass: 333.42528
• Monoisotopic Mass: 333.20524174
• SMILES: N1(C[C@@H](C(=O)O)[C@@H](C1)CCC)C(=O)CCc1n[nH]c2c1CCCC2
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C18H27N3O3/c1-2-5-12-10-21(11-14(12)18(23)24)17(22)9-8-16-13-6-3-4-7-15(13)19-20-16/h12,14H,2-11H2,1H3,(H,19,20)(H,23,24)/t12-,14-/m1/s1
• InChIKey: WQVXFKOJNSHDRW-TZMCWYRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-propyl-1-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-propyl-1-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-propyl-1-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.062746
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.67035484
• LogD (pH = 7.4): -0.99867326
• Log P: 2.0314944
• Molar Refractivity: 91.66 cm^3
• Polarizability: 34.89741 Å^3
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.89
• LOG S: -4.1
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 6