3-[(3R,4S)-3-[(azepane-1-sulfonyl)amino]-4-cyclopropylpyrrolidin-1-yl]propanamide

• ChemBase ID: 612092
• Molecular Formular: C16H30N4O3S
• Molecular Mass: 358.4994
• Monoisotopic Mass: 358.20386184
• SMILES: S(=O)(=O)(N[C@@H]1[C@@H](C2CC2)CN(C1)CCC(=O)N)N1CCCCCC1
• Canonical SMILES: NC(=O)CCN1C[C@@H]([C@H](C1)C1CC1)NS(=O)(=O)N1CCCCCC1
• InChI: InChI=1S/C16H30N4O3S/c17-16(21)7-10-19-11-14(13-5-6-13)15(12-19)18-24(22,23)20-8-3-1-2-4-9-20/h13-15,18H,1-12H2,(H2,17,21)/t14-,15+/m1/s1
• InChIKey: YPOSQORNGORMBB-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-3-[(azepane-1-sulfonyl)amino]-4-cyclopropylpyrrolidin-1-yl]propanamide
• IUPAC Traditional name: 3-[(3R,4S)-3-[(azepane-1-sulfonyl)amino]-4-cyclopropylpyrrolidin-1-yl]propanamide
• Synonyms: 3-{(3R*,4S*)-3-[(1-azepanylsulfonyl)amino]-4-cyclopropyl-1-pyrrolidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.26113
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.174118
• LogD (pH = 7.4): -1.4103217
• Log P: -0.5381494
• Molar Refractivity: 93.2304 cm^3
• Polarizability: 37.621788 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.39
• LOG S: -2.79
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 5