N-[(3R,4S)-1-(furan-2-ylmethyl)-4-(propan-2-yl)pyrrolidin-3-yl]-3-methanesulfonamidopropanamide

• ChemBase ID: 779372
• Molecular Formular: C16H27N3O4S
• Molecular Mass: 357.46828
• Monoisotopic Mass: 357.17222736
• SMILES: S(=O)(=O)(NCCC(=O)N[C@@H]1[C@H](CN(C1)Cc1occc1)C(C)C)C
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C(C)C)Cc1ccco1)CCNS(=O)(=O)C
• InChI: InChI=1S/C16H27N3O4S/c1-12(2)14-10-19(9-13-5-4-8-23-13)11-15(14)18-16(20)6-7-17-24(3,21)22/h4-5,8,12,14-15,17H,6-7,9-11H2,1-3H3,(H,18,20)/t14-,15+/m1/s1
• InChIKey: CHFCVWXLOKJSDP-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-(furan-2-ylmethyl)-4-(propan-2-yl)pyrrolidin-3-yl]-3-methanesulfonamidopropanamide
• IUPAC Traditional name: N-[(3R,4S)-1-(furan-2-ylmethyl)-4-isopropylpyrrolidin-3-yl]-3-methanesulfonamidopropanamide
• Synonyms: N~1~-[(3R*,4S*)-1-(2-furylmethyl)-4-isopropyl-3-pyrrolidinyl]-N~3~-(methylsulfonyl)-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.220261
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.9595878
• LogD (pH = 7.4): -1.1896125
• Log P: -0.21736649
• Molar Refractivity: 91.6217 cm^3
• Polarizability: 36.66187 Å^3
• Polar Surface Area: 91.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.31
• LOG S: -3.38
• Polar Surface Area: 91.65 Å^2
• Rotatable Bonds: 7