(3S,4S)-1-(5-chloro-2-methylbenzoyl)-4-cyclopropylpyrrolidine-3-carboxylic acid

• ChemBase ID: 844872
• Molecular Formular: C16H18ClNO3
• Molecular Mass: 307.77202
• Monoisotopic Mass: 307.09752112
• SMILES: N1(C(=O)c2c(ccc(c2)Cl)C)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: Clc1ccc(c(c1)C(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)C
• InChI: InChI=1S/C16H18ClNO3/c1-9-2-5-11(17)6-12(9)15(19)18-7-13(10-3-4-10)14(8-18)16(20)21/h2,5-6,10,13-14H,3-4,7-8H2,1H3,(H,20,21)/t13-,14+/m0/s1
• InChIKey: GOFZGWHLPKLCJQ-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(5-chloro-2-methylbenzoyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-(5-chloro-2-methylbenzoyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-(5-chloro-2-methylbenzoyl)-4-cyclopropyl-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1132646
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.404894
• LogD (pH = 7.4): -0.28456837
• Log P: 2.8059886
• Molar Refractivity: 80.2217 cm^3
• Polarizability: 30.631943 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.15
• LOG S: -3.28
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3