N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-4-(methoxymethyl)piperidine-1-sulfonamide

• ChemBase ID: 316717
• Molecular Formular: C16H29N3O4S
• Molecular Mass: 359.48416
• Monoisotopic Mass: 359.18787742
• SMILES: S(=O)(=O)(N[C@@H]1[C@H](CN(C1)C(=O)C)C1CC1)N1CCC(CC1)COC
• Canonical SMILES: COCC1CCN(CC1)S(=O)(=O)N[C@H]1CN(C[C@@H]1C1CC1)C(=O)C
• InChI: InChI=1S/C16H29N3O4S/c1-12(20)18-9-15(14-3-4-14)16(10-18)17-24(21,22)19-7-5-13(6-8-19)11-23-2/h13-17H,3-11H2,1-2H3/t15-,16+/m1/s1
• InChIKey: GSWULGWLNWFXCN-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-4-(methoxymethyl)piperidine-1-sulfonamide
• IUPAC Traditional name: N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-4-(methoxymethyl)piperidine-1-sulfonamide
• Synonyms: N-[(3R*,4S*)-1-acetyl-4-cyclopropyl-3-pyrrolidinyl]-4-(methoxymethyl)-1-piperidinesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.249083
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.95757055
• LogD (pH = 7.4): -0.958107
• Log P: -0.95756274
• Molar Refractivity: 91.4459 cm^3
• Polarizability: 36.817608 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.47
• LOG S: -2.73
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 4