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

• ChemBase ID: 821328
• Molecular Formular: C15H25N5O3S
• Molecular Mass: 355.4557
• Monoisotopic Mass: 355.16781069
• SMILES: S(=O)(=O)(NCCC(=O)N[C@@H]1[C@@H](C2CC2)CN(C1)Cc1ncc[nH]1)C
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C1CC1)Cc1ncc[nH]1)CCNS(=O)(=O)C
• InChI: InChI=1S/C15H25N5O3S/c1-24(22,23)18-5-4-15(21)19-13-9-20(8-12(13)11-2-3-11)10-14-16-6-7-17-14/h6-7,11-13,18H,2-5,8-10H2,1H3,(H,16,17)(H,19,21)/t12-,13+/m1/s1
• InChIKey: NBJOOIAPWQXSOK-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 3
• Log P: -1.12
• LOG S: -2.15
• Polar Surface Area: 107.19 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 11.202757
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.1503131
• LogD (pH = 7.4): -1.9300728
• Log P: -1.7866426
• Molar Refractivity: 89.7104 cm^3
• Polarizability: 35.90066 Å^3
• Polar Surface Area: 107.19 Å^2
• Rotatable Bonds: 7