N-[(3R,4S)-4-cyclopropyl-1-(pyrimidin-2-yl)pyrrolidin-3-yl]-3-methanesulfonamidopropanamide

• ChemBase ID: 544889
• Molecular Formular: C15H23N5O3S
• Molecular Mass: 353.43982
• Monoisotopic Mass: 353.15216062
• SMILES: N1(c2ncccn2)C[C@@H]([C@H](C1)NC(=O)CCNS(=O)(=O)C)C1CC1
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C1CC1)c1ncccn1)CCNS(=O)(=O)C
• InChI: InChI=1S/C15H23N5O3S/c1-24(22,23)18-8-5-14(21)19-13-10-20(9-12(13)11-3-4-11)15-16-6-2-7-17-15/h2,6-7,11-13,18H,3-5,8-10H2,1H3,(H,19,21)/t12-,13+/m1/s1
• InChIKey: CSJXZJOQCQPJCX-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-(pyrimidin-2-yl)pyrrolidin-3-yl]-3-methanesulfonamidopropanamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-(pyrimidin-2-yl)pyrrolidin-3-yl]-3-methanesulfonamidopropanamide
• Synonyms: N~1~-[(3R*,4S*)-4-cyclopropyl-1-(2-pyrimidinyl)-3-pyrrolidinyl]-N~3~-(methylsulfonyl)-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.219689
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.8215701
• LogD (pH = 7.4): -0.8195017
• Log P: -0.8194163
• Molar Refractivity: 89.9248 cm^3
• Polarizability: 35.09027 Å^3
• Polar Surface Area: 104.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.1
• LOG S: -3.0
• Polar Surface Area: 104.29 Å^2
• Rotatable Bonds: 6